diff --git a/Databases/DB.mat b/Databases/DB.mat index 5278431d..26bd794f 100644 Binary files a/Databases/DB.mat and b/Databases/DB.mat differ diff --git a/Databases/DB_master.mat b/Databases/DB_master.mat index fd89e4b5..0635da11 100644 Binary files a/Databases/DB_master.mat and b/Databases/DB_master.mat differ diff --git a/Databases/thermo.inp b/Databases/thermo.inp index cc1e9067..8133011f 100644 --- a/Databases/thermo.inp +++ b/Databases/thermo.inp @@ -1,4 +1,11 @@ -! +! __________________________________________________________________ +! +! Combination of: +! * NASA Thermodynamic database (86-15683) +! * Extended Third Millennium Thermodynamic Database +! +! Adapted to NASA thermo format by Alberto Cuadra-Lara +! __________________________________________________________________ ! SIX-CHARACTER REFERENCE-DATE CODES ! ! @@ -36,8 +43,46 @@ ! ! 3) Gaseous/condensed reactants only (starts with "Air") ! -! -! +! __________________________________________________________________ +! +! Extended Third Millennium Thermodynamic Database of New NASA Polynomials +! with Active Thermochemical Tables update. +! +! DEDICATED TO THE MEMORY OF THE LATE Sanford Gordon (1920-2001) OF NASA LEWIS +! IN CLEVELAND WHO INVESTIGATED AND DESIGNED THE NASA POLYNOMIALS; +! +! AND THE MEMORY OF THE LATE Bonnie J. McBride (1934-2005) OF NASA LEWIS WHO +! WROTE THE CEA AND PAC PROGRAMS, COMPILED AND MAINTAINED THE NASA +! THERMOCHEMICAL DATABASE FOR 45 YEARS +! +! MAY THEY REST IN PEACE +! +! Database Authors: Elke Goos, Alexander Burcat, and Branko Ruscic +! The Database was last updated on 27 September 2016 +! Discard Previous versions +! +! This file was checked by Egil Jahnsen (Norway) for +! errors and compatibility to automatic devices. Last check: September 7 2016 +! +! THIS DATABASE IS PROVIDED FREE OF CHARGE FOR NON COMMERCIAL USE, ON CONDITION +! that proper quotation will be included in the pertinent publications. +! +!IT IS STRICTLY FORBIDDEN TO INCLUDE THIS DATABASE AS IS OR PARTS OF IT IN +!ANY COMMERCIAL DATABASE, SOFTWARE, FIRMWARE OR HARDWARE AND ANY OTHER TYPE OF +!COMMERCIAL USE WITHOUT WRITTEN PERMISSION FROM THE AUTHORS. +! +!For quotation write +!Elke Goos, Alexander Burcat and Branko Ruscic New NASA Thermodynamic +!Polynomials Database With Active Thermochemical Tables updates. Report +!ANL 05/20 TAE 960. +!; quote date. +!mirrored at ;quote date. +! +!FOR REFERENCIAL DATA SEE THE SAME SPECIES IN burcat.thr +! +!FOR 9 CONSTANTS SPECIES NOT INCLUDED IN THIS FILE SEE +! +! __________________________________________________________________ thermo 200.00 1000.00 6000.00 20000. 9/09/04 e- Ref-Species. Chase,1998 3/82. @@ -15634,5 +15679,20743 @@ O3(L) Ozone. McBride,1996 pp85,93. 161.850 0.0000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000 RP-1 Mehta et.al. AIAA 95-2962 1995. Hcomb(high) = 19923.BTU/# 0 gll/00 C 1.00H 1.95 0.00 0.00 0.00 1 13.9761830 -24717.700 - 298.150 0.0000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000 + 298.150 0.0000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000 +! __________________________________________________________________ +! +! Extended Third Millennium Thermodynamic Database of New NASA Polynomials +! with Active Thermochemical Tables update. +! +! __________________________________________________________________ +ALB2_M HF298=199.395+/-2 kcal Burcat G3B3 + 3 T10/15 AL 1.00B 2.00 0.00 0.00 0.00 0 48.6035380 834268.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11027.915 + 2.851841744D+03-2.065761630D+02 9.899836030D+00-8.306461190D-02 5.822583300D-04 +-1.798578437D-06 2.157514576D-09 0.000000000D+00 9.966496880D+04-1.600144651D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11027.915 + 3.577744100D+04-4.667096740D+02 4.801657150D+00 8.918252820D-03-1.349206354D-05 + 9.601886570D-09-2.668762946D-12 0.000000000D+00 1.013914925D+05-3.180803050D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11027.915 +-1.908123732D+05-1.442992925D+02 7.090285300D+00-3.019930659D-05 5.577547500D-09 +-5.348001780D-13 2.073343819D-17 0.000000000D+00 9.849100350D+04-1.118500524D+01 +ArH_M Radical HF298=50.610+/-2. kcal Burcat G3B3 + 3 T11/15 AR 1.00H 1.00 0.00 0.00 0.00 0 40.9559400 211752.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11736.798 + 1.903226873D+02-4.167385300D+01 5.220937250D+00-4.244275080D-03 3.823371890D-05 +-1.121343072D-07 1.359004064D-10 0.000000000D+00 2.415814512D+04-1.328141394D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11736.798 +-8.344999840D+02-9.090872330D-01 4.503886870D+00 2.696524620D-03 1.151056755D-08 +-7.705628760D-12 2.093850846D-15 0.000000000D+00 2.400740317D+04 1.793671920D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11736.798 +-8.894911720D+02-9.600616390D-02 4.500090680D+00 2.705452087D-03 1.069429029D-11 +-1.344931008D-15 6.695450170D-20 0.000000000D+00 2.400339005D+04 1.815458471D+00 +ArH+_M Hf298=1165.2 kJ REF=Lias Liebman Levin 1984 + 2 T 4/15 AR 1.00H 1.00E -1.00 0.00 0.00 0 40.9553914 1165200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.493 + 4.212660820D+04-6.016035100D+02 6.914883590D+00-9.631821330D-03 1.364738378D-05 +-8.619367890D-09 2.087284509D-12 0.000000000D+00 1.419714432D+05-1.617336217D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.493 + 7.288002880D+05-2.464175710D+03 5.995334970D+00-5.111895680D-04 1.001162041D-07 +-1.045003921D-11 4.496290580D-16 0.000000000D+00 1.546644359D+05-1.603550922D+01 +Bi(S)_M Solid REFERENCE ELEMENT REF=Barin 95 HF298=CODATA 89 NPL? + 1 B /95 Bi 1.00 0.00 0.00 0.00 0.00 1 208.98040 0.000 + 298.000 545.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6430.000 + 0.000000000E+00 0.000000000E+00-2.725329890E+00 5.660267120E-02-2.065874410E-04 + 3.315499600E-07-1.906878520E-10 0.000000000E+00-4.428119550E+02 1.210668110E+01 +Bi(L)_M REFERENCE ELEMENT REF=Barin 95 HF298=CODATA 89 + 2 B /95 Bi 1.00 0.00 0.00 0.00 0.00 2 208.98040 0.000 + 544.520 1200.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6430.000 + 0.000000000E+00 0.000000000E+00 7.106493544E+00-1.314114268E-02 1.774015289E-05 +-1.104870612E-08 2.642304874E-12 0.000000000E+00-4.944494558E+02-2.843610560E+01 + 1200.000 2000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6430.000 + 0.000000000E+00 0.000000000E+00 3.270912388E+00 0.000000000E+00 0.000000000E+00 + 0.000000000E+00 0.000000000E+00 0.000000000E+00 4.522845631E+02-9.232305009E+00 +Bi_M GAS 298-2000 K BARIN 95 HF298=207 kJ REF=CODATA 75 + 2 T04/09 BI 1.00 0.00 0.00 0.00 0.00 0 208.9803800 207000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6200.000 +-1.719806619D+06 1.907814186D+04-8.230671470D+01 1.938284762D-01-2.407585143D-04 + 1.544596952D-07-4.008176370D-11 0.000000000D+00-7.180613700D+04 4.973697930D+02 + 1000.000 2000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6200.000 +-8.033091640D+06 3.632371500D+04-6.457721140D+01 6.475763040D-02-3.448640660D-05 + 9.607862710D-09-1.092984853D-12 0.000000000D+00-1.907838683D+05 4.534591950D+02 +Bi+_M Cation HF298=219.463 kcal REF Gurvich,1992 Thermel + 2 T09/10 BI 1.00E -1.00 0.00 0.00 0.00 0 208.9798314 918233.192 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 6.817123720D+03-7.262752110D+01 2.807750411D+00-6.664510740D-04 7.811565560D-07 +-4.722094130D-10 1.155521066D-13 0.000000000D+00 1.100605742D+05 5.057573510D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 5.010294970D+06-1.463574691D+04 1.898893254D+01-9.005010590D-03 2.402974627D-06 +-2.722964988D-10 1.084003802D-14 0.000000000D+00 2.030809727D+05-1.112922624D+02 +BiCL_M HF298=74.30 kJ REF=Burcat PM3 Mopac 2000. + 3 T01/10 BI 1.00CL 1.00 0.00 0.00 0.00 0 244.4330800 74300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 +-3.003367556D+03 2.053002934D+02-1.744199817D+00 5.972652660D-02-2.876591307D-04 + 7.101185560D-07-7.156714420D-10 0.000000000D+00 7.096840210D+03 3.148528608D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 + 3.074198657D+03-1.692092731D+02 5.176960770D+00-1.453409431D-03 1.852868877D-06 +-1.210955199D-09 3.231818130D-13 0.000000000D+00 8.417541340D+03 1.074430549D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 +-6.119780060D+05 1.947123326D+03 1.999950216D+00 1.638855429D-03-5.301999220D-07 + 8.297655290D-11-4.215842240D-15 0.000000000D+00-4.649387570D+03 2.257905684D+01 +BiCL2_M HF298=-22.393 kcal Burcat PM3 + 3 T03/09 BI 1.00CL 2.00 0.00 0.00 0.00 0 279.8857800 -93692.312 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 + 1.639960877D+03-5.325921180D+01 2.831108627D+00 6.733878750D-02-4.586908450D-04 + 1.507101908D-06-1.955578691D-09 0.000000000D+00-1.280928955D+04 1.329418143D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 +-6.019340690D+03-8.517302930D+01 7.356156930D+00-8.097061290D-04 1.028188746D-06 +-6.831641350D-10 1.846125901D-13 0.000000000D+00-1.296850856D+04-3.262498010D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 +-1.166347752D+04-8.498364250D+00 7.008002160D+00-3.773632420D-06 9.414295720D-10 +-1.183604237D-13 5.892617300D-18 0.000000000D+00-1.335003833D+04-1.257516538D+00 +BiCL3_M HF298=-42.6 kcal Burcat PM3 CAS # 7789-60-2 + 3 T02/09 BI 1.00CL 3.00 0.00 0.00 0.00 0 315.3384800 -265266.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 + 7.386459890D+03-5.149551080D+02 1.493426387D+01-2.327336877D-02 3.865937780D-05 + 6.985911610D-08-2.458365088D-10 0.000000000D+00-3.273018622D+04-3.678949740D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 +-1.057050711D+04-5.897025890D+01 1.024914415D+01-5.704719340D-04 7.281016050D-07 +-4.855873830D-10 1.315903252D-13 0.000000000D+00-3.463941150D+04-1.360353927D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 +-1.430348136D+04-6.088054750D+00 1.000574234D+01-2.710545998D-06 6.766076660D-10 +-8.509751880D-14 4.237668830D-18 0.000000000D+00-3.490150404D+04-1.220414987D+01 +BiF_M HF298=7.076 kcal Burcat PM3 + 3 T03/09 BI 1.00F 1.00 0.00 0.00 0.00 0 227.9787832 -29384.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 + 1.374929421D+03-1.043008848D+02 6.629612420D+00-4.641057420D-02 3.434030210D-04 +-1.119417022D-06 1.391646869D-09 0.000000000D+00-4.322832980D+03-2.198904560D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 + 2.836348003D+04-4.942940440D+02 6.108394770D+00-2.966229085D-03 3.234436630D-06 +-1.886314221D-09 4.583482570D-13 0.000000000D+00-2.337086063D+03-5.359040770D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 +-3.467565050D+04-2.002750777D+01 4.517918870D+00 1.668469302D-05 3.535920190D-09 +-8.177537150D-13 8.721569000D-17 0.000000000D+00-4.879978360D+03 4.188927510D+00 +BiF2_M HF298=-47.887 kcal Burcat PM3 CAS # 15978-96-8 + 3 T03/09 BI 1.00F 2.00 0.00 0.00 0.00 0 246.9771864 -200359.208 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 + 3.439741250D+03-1.918401679D+02 7.390788620D+00-1.836571425D-02 5.575478220D-05 + 1.292980986D-07-5.188282790D-10 0.000000000D+00-2.489015840D+04-5.111169500D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 + 6.792032910D+04-9.838955870D+02 8.654505410D+00-4.485335410D-04-2.086462916D-06 + 2.559737873D-09-9.119310060D-13 0.000000000D+00-2.081048944D+04-1.725682068D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 +-1.451455178D+05 6.544122300D+00 6.980232680D+00 1.305350719D-05-3.850721890D-09 + 5.349387210D-13-2.843794091D-17 0.000000000D+00-2.665857506D+04-5.685248740D+00 +BiF3_M HF298=-707.933 kJ Barin 95 + 3 T03/09 BI 1.00F 3.00 0.00 0.00 0.00 0 265.9755896 -707933.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 + 6.705609600D+03-3.301207390D+02 7.911302710D+00 1.770874782D-02-2.329822389D-04 + 1.250236744D-06-2.160264193D-09 0.000000000D+00-8.579644640D+04-1.028179085D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 + 9.755613760D+04-1.510228018D+03 1.255457460D+01-7.566224810D-04-3.079333025D-06 + 3.827403920D-09-1.368032677D-12 0.000000000D+00-7.990163790D+04-3.809300800D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 +-2.280694773D+05 7.079837850D+00 9.972410850D+00 1.874897833D-05-5.591142980D-09 + 7.810763040D-13-4.166315350D-17 0.000000000D+00-8.885549990D+04-2.028025688D+01 +BiH3_M HF298=13,965 kcal Burcat PM3 CAS # 18288-22-7 + 3 T04/09 BI 1.00H 3.00 0.00 0.00 0.00 0 212.0042000 58429.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 + 4.403461670D+02-1.806458415D+01 4.043306410D+00 7.854501740D-03-1.399910987D-04 + 8.707526570D-07-1.554408700D-09 0.000000000D+00 5.813625650D+03 6.065726720D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 + 4.006913680D+04-4.690313520D+02 4.785589700D+00 3.905925300D-03 6.644647010D-06 +-1.011927395D-08 3.773606290D-12 0.000000000D+00 8.193245980D+03-4.388041510D-02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 + 3.112282297D+05-3.511051980D+03 1.259486151D+01-1.039046475D-03 2.309937304D-07 +-2.670093416D-11 1.248079376D-15 0.000000000D+00 2.451036603D+04-5.116416310D+01 +Bi(OH)3_M HF298=-47.379 kcal Burcat PM3 CAS # 10361-43-0 + 3 T04/09 BI 1.00O 3.00H 3.00 0.00 0.00 0 260.0024000 -198233.736 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 +-1.923663367D+03 1.627919768D+02-4.389965380D-01 3.423525300D-02 1.838900477D-04 +-8.567054990D-07 1.033418656D-09 0.000000000D+00-2.658011196D+04 3.248122080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 + 3.450043230D+05-5.601180690D+03 3.334636440D+01-2.589598491D-02 1.325721719D-05 + 2.119213873D-09-2.665195868D-12 0.000000000D+00 3.172373850D+02-1.574444688D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 + 1.749476023D+06-3.863765180D+03 1.569343587D+01 1.804076563D-03-5.483274040D-07 + 7.436515250D-11-3.822711550D-15 0.000000000D+00-1.896248553D+03-5.384372340D+01 +BiI_M HF298=24.57 kcal REF=Burcat PM3 + 3 T05/09 BI 1.00I 1.00 0.00 0.00 0.00 0 335.8848500 102800.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 + 1.926699928D+03-1.027892506D+02 4.845606640D+00 5.397863630D-03-6.094228240D-05 + 2.430428837D-07-3.507654580D-10 0.000000000D+00 1.149294894D+04 5.416487470D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 +-2.500172341D+03-1.995207916D+01 4.584093930D+00-1.278534178D-04 2.451305025D-07 +-1.633622714D-10 4.424573100D-14 0.000000000D+00 1.110639808D+04 7.550536040D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 +-3.776382190D+03-2.047319811D+00 4.501929590D+00 6.349626790D-05 2.272331547D-10 +-2.857669441D-14 1.423008757D-18 0.000000000D+00 1.101757953D+04 8.023092320D+00 +BiO_M HF298=121.3+/-12.6 kJ Pedley Marshall JPCRD 12 (1983) + 3 T03/09 BI 1.00O 1.00 0.00 0.00 0.00 0 224.9797800 121300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 + 7.254581860D+02-4.557718160D+01 4.579935110D+00-1.164829652D-02 5.140496870D-05 +-2.853616622D-08-1.159161595D-10 0.000000000D+00 1.365832821D+04 5.026722840D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 + 3.367311480D+04-4.330680980D+02 4.893713200D+00 1.009124865D-03-2.677890985D-06 + 2.411179525D-09-7.683955090D-13 0.000000000D+00 1.568468486D+04 2.602056230D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 + 8.087769410D+05-2.753237629D+03 7.774552980D+00-1.810274119D-03 5.014095300D-07 +-5.507377380D-11 2.182177247D-15 0.000000000D+00 3.041849268D+04-1.971335946D+01 +Bi2_M GAS HF298=CODATA 75 Bimolecular data Huber & Herzberg Webbook 2009 + 2 T04/09 BI 2.00 0.00 0.00 0.00 0.00 0 417.9607600 220000.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10286.642 +-8.693944110D+03 7.123140560D+01 4.019214380D+00 1.603836256D-03-2.506459766D-06 + 1.883444779D-09-4.402800290D-13 0.000000000D+00 2.477377593D+04 1.039722523D+01 + 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10286.642 + 8.160688880D+05-2.113115501D+02 1.439481964D+00 3.610534100D-03-1.194046919D-06 + 1.705369571D-10-8.970349800D-15 0.000000000D+00 2.903115392D+04 2.614746149D+01 +Bi2O3_M O=Bi-O-Bi=O HF298=152.17 kcal Burcat PM3 CAS # N/A + 3 T03/09 BI 2.00O 3.00 0.00 0.00 0.00 0 465.9589600 636679.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 + 8.704362070D+03-5.280027030D+02 1.460675710D+01-6.740218730D-02 5.540023930D-04 +-1.791198623D-06 2.120439411D-09 0.000000000D+00 7.590074330D+04-3.285734830D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 + 9.716154520D+04-1.994475409D+03 1.935087817D+01-1.160007760D-02 1.234232534D-05 +-7.102825460D-09 1.706455963D-12 0.000000000D+00 8.291438800D+04-6.845717230D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 +-1.607901324D+05-8.730730110D+01 1.307245822D+01-3.149529353D-05 7.431592850D-09 +-8.979421610D-13 4.341161020D-17 0.000000000D+00 7.265374640D+04-3.065103294D+01 +Bi2O3_M HF298=90.0599 kcal Burcat PM3 CAS # 1304-76-3 + 3 T03/09 BI 2.00O 3.00 0.00 0.00 0.00 0 465.9589600 376806.856 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 + 5.095603080D+03-2.840886214D+02 9.835166010D+00-6.641671680D-02 6.149123880D-04 +-1.839242575D-06 1.884691545D-09 0.000000000D+00 4.428366430D+04-1.094473087D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 + 1.951709128D+05-3.401479370D+03 2.310227200D+01-1.710792311D-02 1.681125255D-05 +-8.917602060D-09 1.973984409D-12 0.000000000D+00 5.909466960D+04-9.647659690D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 +-2.898449069D+05-1.118379684D+02 1.308500334D+01-3.451573620D-05 7.724014360D-09 +-8.952805990D-13 4.187805880D-17 0.000000000D+00 4.113296900D+04-3.538301600D+01 +Br_M Bromine atom HF298=111.852+/-0.06 kJ REF=Ruscic ATcT/C + 3 ATcT/C BR 1.00 0.00 0.00 0.00 0.00 0 79.9040000 111852.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 6.768467600D+00-4.607234080D-01 2.512513123D+00-1.735588807D-04 1.298593042D-06 +-4.971752140D-09 7.628443570D-12 0.000000000D+00 1.270873442D+04 6.756275780D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 +-9.559617680D+02 2.101818947D+01 2.320798360D+00 7.574948140D-04-1.655214091D-06 + 1.712379463D-09-5.859639570D-13 0.000000000D+00 1.261556944D+04 7.725728690D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 8.800474630D+05-2.380075548D+03 4.535445590D+00-5.156744700D-04 5.001358050D-08 + 4.741104880D-16-2.002643886D-16 0.000000000D+00 2.824721100D+04-8.688196900D+00 +DOBr_M Deutherated Hypobromic acid HF298=-15.75+/-2. kcal Burcat G3B3 + 3 T 1/11 D 1.00O 1.00BR 1.00 0.00 0.00 0 97.9175020 -65898.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10473.975 + 1.238352227D+03-8.012233430D+01 5.985907790D+00-2.318428746D-02 1.227927089D-04 +-2.171742344D-07 1.019038145D-10 0.000000000D+00-8.922265220D+03-8.864722300D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10473.975 + 6.592644600D+04-8.254958490D+02 6.664478200D+00 1.222367153D-03-3.617079600D-06 + 4.309214220D-09-1.666277479D-12 0.000000000D+00-5.018318610D+03-1.030234964D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10473.975 + 5.429577320D+05-2.421983662D+03 8.419362890D+00-4.664399990D-04 8.765406230D-08 +-8.781131420D-12 3.632103140D-16 0.000000000D+00 5.087638160D+03-2.292352385D+01 +HBr_M Hydrogen Bromide HF298=-35.851+/-0.15 kJ REF=Ruscic ATcT C + 3 ATcT/C BR 1.00H 1.00 0.00 0.00 0.00 0 80.9119400 -35851.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.000 +-3.298729180D+02 2.000912374D+01 3.030698077D+00 5.529295620D-03-3.432888910D-05 + 1.076030214D-07-1.331221690D-10 0.000000000D+00-5.423106600D+03 5.884316330D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.000 + 1.888135397D+04-3.136382913D+02 5.519610220D+00-6.248329850D-03 9.314931800D-06 +-5.673490680D-09 1.270715364D-12 0.000000000D+00-3.901184550D+03-6.999864620D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.000 + 1.176414357D+06-3.810656770D+03 7.538530610D+00-1.310647549D-03 3.299704200D-07 +-3.616669100D-11 1.235562749D-15 0.000000000D+00 1.876468685D+04-2.587126422D+01 +HBr+_M Hydrogen 81Bromide+ cation HF298=1096.+/-0.15 kJ REF=ATcT C 2011 + 2 T 7/11 H 1.00BR 1.00E -1.00 0.00 0.00 0 80.9113914 1096000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8650.698 + 6.179062760D+03-2.097230620D+02 5.338323280D+00-6.850043760D-03 1.176849328D-05 +-8.265104980D-09 2.163994327D-12 0.000000000D+00 1.316575720D+05-4.855866370D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8650.698 + 3.967413730D+05-1.631667717D+03 5.288466020D+00-1.124139800D-04 1.080591133D-08 + 2.364379614D-14 1.628743291D-16 0.000000000D+00 1.408373356D+05-8.810999240D+00 +HOBr_M Hypobromic acid HF298=-61.78+/-0.54 kJ REF=Ruscic G3B3 + 3 ATcT/C BR 1.00H 1.00O 1.00 0.00 0.00 0 96.9113400 -61783.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10358.645 + 1.115549628D+03-7.467232420D+01 5.937517970D+00-2.420440208D-02 1.447368291D-04 +-3.513264410D-07 3.262475020D-10 0.000000000D+00-8.434282260D+03-1.029012599D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10358.645 +-6.380128030D+03 2.536677964D+02 8.780200510D-01 1.497075979D-02-2.107598712D-05 + 1.510537565D-08-4.243121020D-12 0.000000000D+00-9.666268280D+03 2.196208643D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10358.645 + 7.668391440D+05-2.530586519D+03 7.653721050D+00 3.318277750D-05-4.922339440D-08 + 8.924490910D-12-5.225238130D-16 0.000000000D+00 6.949657790D+03-1.884474668D+01 +HOBr+_M Hypobromic acid anion HF298=970.8+/-0.6 kJ ATcT C 2011 + 2 T 7/11 O 1.00H 1.00BR 1.00E -1.00 0.00 0 96.9107914 970800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.010 +-1.605574843D+04 4.699127720D+02-6.333436840D-01 1.861899716D-02-2.563485267D-05 + 1.811378357D-08-5.060931280D-12 0.000000000D+00 1.135828629D+05 3.086517532D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.010 + 7.731072900D+05-2.729349857D+03 7.927431400D+00-1.021322123D-04-1.612498505D-08 + 4.908319340D-12-3.298189810D-16 0.000000000D+00 1.322470615D+05-2.039233814D+01 +BrH2+_M Bromonium HBrH+ Hf298=920.5+/-1.7 kJ REF=ATcT D 2013 + 2 T12/14 BR 1.00H 2.00E -1.00 0.00 0.00 0 81.9193314 920500.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.755 + 5.579977090D+04-6.549901910D+02 7.041888090D+00-8.254146400D-03 1.563288290D-05 +-1.113107961D-08 2.884383328D-12 0.000000000D+00 1.127789473D+05-1.379821649D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.755 + 1.161320820D+06-4.733455230D+03 1.003591271D+01-1.087777967D-03 2.215755195D-07 +-2.389417942D-11 1.056245892D-15 0.000000000D+00 1.384172694D+05-4.044818850D+01 +BrI_M HF298=40.775+/-0.076 kJ REF=ATcT A + 3 T05/09 BR 1.00I 1.00 0.00 0.00 0.00 0 206.8084700 40775.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 +-2.513155336D+03 1.932563617D+02-2.097954749D+00 7.296175480D-02-4.080400150D-04 + 1.171494901D-06-1.372964777D-09 0.000000000D+00 3.110223275D+03 3.243316310D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 +-1.918514471D+01-1.108221229D+02 4.951903850D+00-9.509320510D-04 1.266199549D-06 +-8.336289170D-10 2.237229271D-13 0.000000000D+00 4.091643570D+03 2.764904151D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 +-8.147173900D+03-1.018357073D+01 4.509537150D+00 5.423438380D-05 1.116481338D-09 +-1.401924203D-13 6.973450980D-18 0.000000000D+00 3.586177940D+03 5.322714130D+00 +BrNO2_M HF298=84.140+/-2. kJ Burcat G3B3 + 3 T 6/14 BR 1.00N 1.00O 2.00 0.00 0.00 0 125.9095400 84140.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12886.510 +-4.689626470D+03 3.470892110D+02-5.633766580D+00 1.199975120D-01-6.505709580D-04 + 1.971934075D-06-2.463176998D-09 0.000000000D+00 7.474252720D+03 4.851045120D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12886.510 +-9.234478710D+03 5.868558940D+01 3.392322830D+00 1.416078246D-02-1.346747819D-05 + 6.100216810D-09-1.034753093D-12 0.000000000D+00 8.220912910D+03 1.187117920D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12886.510 +-4.831546910D+04-1.518500934D+03 1.113310002D+01-4.562830300D-04 1.017782343D-07 +-1.178861556D-11 5.517237100D-16 0.000000000D+00 1.544226093D+04-3.358599610D+01 +BrONO2_M Bromo Nitrate HF298=36.066+/-8. kJ REF=Burcat G3B3 + 3 T 6/14 BR 1.00N 1.00O 3.00 0.00 0.00 0 141.9089400 36066.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15201.970 + 2.476066360D+03-1.504669173D+02 6.704728230D+00-6.731602100D-03 6.330194090D-05 + 4.282742300D-08-3.602641260D-10 0.000000000D+00 3.024838755D+03-1.481186970D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15201.970 + 6.362190030D+04-8.756041300D+02 7.386365420D+00 1.481542955D-02-1.669430483D-05 + 9.444122970D-09-2.193548123D-12 0.000000000D+00 6.809067070D+03-1.071776778D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15201.970 +-1.368773634D+05-1.816248743D+03 1.431561469D+01-5.172988560D-04 1.132101020D-07 +-1.291405843D-11 5.969984360D-16 0.000000000D+00 1.016635078D+04-5.009143990D+01 +BrO_M Bromoxyl radical HF298=123.61+/-0.29 kJ REF=Ruscic ATcT C + 3 ATcT/C BR 1.00O 1.00 0.00 0.00 0.00 0 95.9034000 123611.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9061.640 + 4.172301250D+02-2.318714858D+01 3.937992960D+00-2.526851405D-03-1.397324879D-05 + 1.811775357D-07-3.223146500D-10 0.000000000D+00 1.385749468D+04 5.914781720D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9061.640 + 1.257658236D+04 1.702653189D+02-6.737811740D-01 2.236904904D-02-3.681216750D-05 + 2.766844550D-08-7.953792840D-12 0.000000000D+00 1.341994402D+04 2.722989046D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9061.640 +-5.291724830D+05 1.530313389D+03 3.353185410D+00 5.171307540D-04-1.029071673D-07 + 1.262742759D-11-5.824093670D-16 0.000000000D+00 3.469200600D+03 1.122935585D+01 +BrO+_M HF298=1138.3+/-1.2 kJ REF=ATcT C + 2 T12/12 BR 1.00O 1.00E -1.00 0.00 0.00 0 95.9028514 1138300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8806.835 + 5.864822570D+04-5.358723910D+02 4.586211290D+00 1.692871408D-03-3.016626271D-06 + 2.172325572D-09-5.863248160D-13 0.000000000D+00 1.387351473D+05-1.839392893D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8806.835 +-7.413667220D+04-1.235774749D+02 4.592916810D+00-3.136285546D-05 8.304823370D-09 +-9.560832840D-13 4.444700450D-17 0.000000000D+00 1.360274778D+05 9.052466890D-01 +BrO-_M anion REF=Ruscic 2013 HF298=-113.997+/-1.5 kJ + 2 T 3/14 BR 1.00O 1.00E 1.00 0.00 0.00 0 95.9039486 -113997.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8806.448 + 5.864840900D+04-5.358746100D+02 4.586221430D+00 1.686814792D-03-3.016595914D-06 + 2.172305635D-09-5.863195310D-13 0.000000000D+00-1.188042462D+04-8.771275450D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8806.448 +-7.414038940D+04-1.235682252D+02 4.592908050D+00-3.739150790D-05 8.303792470D-09 +-9.559539520D-13 4.444058280D-17 0.000000000D+00-1.458816579D+04 2.121808865D-01 +BrS_M HF298=148.5+/-2.2 Kj REF= ??? + 3 T12/12 BR 1.00S 1.00 0.00 0.00 0.00 0 111.9700000 148500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9353.500 + 7.023745990D+02-6.538851020D+01 5.838013710D+00-4.025685090D-02 3.366034660D-04 +-1.192229323D-06 1.582418903D-09 0.000000000D+00 1.692632483D+04 4.249083580D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9353.500 + 2.220197888D+04-4.326653660D+02 6.030149820D+00-3.055775227D-03 3.531054840D-06 +-2.176545506D-09 5.546208240D-13 0.000000000D+00 1.871073476D+04-5.480224250D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9353.500 +-2.477646378D+04-2.469257324D+01 4.522001360D+00-1.651193929D-06 2.448466189D-09 +-3.031774589D-13 1.492857787D-17 0.000000000D+00 1.656972928D+04 3.445596310D+00 +BrO2_M BrOO Bromodioxy HF298=110.9+/-3.9 kJ REF=Ruscic ATcT C + 3 ATcT/C BR 1.00O 2.00 0.00 0.00 0.00 0 111.9028000 110170.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11859.357 +-1.995328661D+03 1.425716290D+02 2.687549807D-01 3.999724390D-02-1.243510203D-04 + 1.640894396D-07-4.437884430D-11 0.000000000D+00 1.136802815D+04 2.525629527D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11859.357 +-1.939863988D+04 6.942752010D+01 4.788830370D+00 2.751246522D-03 3.840198260D-07 +-2.444005016D-09 1.117011075D-12 0.000000000D+00 1.124053203D+04 6.104628920D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11859.357 + 3.320491470D+04-8.018115170D+02 7.621138070D+00-2.575903385D-04 5.879568670D-08 +-6.934365640D-12 3.292276920D-16 0.000000000D+00 1.570602912D+04-1.166693428D+01 +BrO2_M OBrO Monobromine dioxide HF298=158.18+/-2.7 kJ REF=Ruscic ATcT C + 3 ATcT/C BR 1.00O 2.00 0.00 0.00 0.00 0 111.9028000 158180.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.305 +-2.921941194D+03 2.011030665D+02-1.209863355D+00 6.161978180D-02-3.335464330D-04 + 1.007438030D-06-1.196747830D-09 0.000000000D+00 1.701142055D+04 3.002175975D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.305 + 3.621946100D+04-3.646734110D+02 4.007557420D+00 1.207303207D-02-1.902702934D-05 + 1.408564119D-08-4.048161930D-12 0.000000000D+00 1.963453151D+04 5.829415500D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.305 + 3.486407080D+06-1.148294734D+04 2.062265387D+01-7.772766770D-03 2.151167074D-06 +-2.523784594D-10 1.044999828D-14 0.000000000D+00 8.890822120D+04-1.053153973D+02 +BrO3_M M.W.Chase JCPRD 25 (1996), 1069 + 3 T02/97 BR 1.00O 3.00 0.00 0.00 0.00 0 127.9022000 221000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 +-4.275526930D+03 2.505983139D+02-1.005505479D+00 3.334634160D-02 4.127800660D-05 +-5.120719770D-07 9.969880310D-10 0.000000000D+00 2.414635876D+04 3.159039682D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 + 8.666261670D+04-1.212634951D+03 8.066583160D+00 1.273294099D-02-2.214256298D-05 + 1.709728393D-08-5.028899350D-12 0.000000000D+00 3.097315688D+04-1.827506724D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 +-3.764729240D+05-3.678481210D+00 9.953478630D+00 3.561372650D-05-1.105848863D-08 + 1.575994834D-12-8.505518360D-17 0.000000000D+00 2.251161003D+04-2.425894994D+01 +TBr_M Tritium Bromide (g) HF298=-9.63+/-2.kcal REF=Burcat G3B3 + 2 T 9/10 T 1.00BR 1.00 0.00 0.00 0.00 0 82.9200000 -40291.920 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.745 +-1.393571679D+05 2.008643038D+03-7.441312060D+00 2.816715207D-02-3.554739090D-05 + 2.356808601D-08-6.395460840D-12 0.000000000D+00-1.552063194D+04 6.633306250D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.745 +-6.974204450D+04-4.314632930D+02 4.716220130D+00 5.455931600D-06-1.349761112D-09 + 1.367973602D-12-1.287993337D-16 0.000000000D+00-3.908110830D+03-3.408078210D+00 +Br2_M Dibromine HF298=30.881+/-0.11 kJ REF=Ruscic ATcT C + 2 ATcT/C BR 2.00 0.00 0.00 0.00 0.00 0 159.8080000 30881.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9725.035 + 7.388169930D+03-2.339890105D+02 5.489095510D+00-2.230583887D-03 2.953435485D-06 +-1.982009033D-09 5.421350640D-13 0.000000000D+00 3.512200610D+03-1.944681137D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9725.035 +-4.307963130D+06 1.110442705D+04-5.549390790D+00 3.628302500D-03-2.750872808D-07 +-6.219121880D-11 7.375171030D-15 0.000000000D+00-7.031393920D+04 7.873634700D+01 +Br2+_M HF298=1051.573+/-0.22 Kj REF=ATcT A + 2 T11/12 BR 2.00E -1.00 0.00 0.00 0.00 0 159.8074514 1051573.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9796.627 + 1.600535390D+03-1.736778732D+02 5.062261030D+00-3.209335850D-04 1.065450617D-06 +-5.971015890D-10 1.392057577D-13 0.000000000D+00 1.259660077D+05-3.717025450D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9796.627 +-2.122031743D+04-3.944095660D+00 4.503066310D+00 6.986485570D-04 2.863309938D-10 +-3.344872140D-14 1.572940203D-18 0.000000000D+00 1.250537397D+05-3.471434730D-01 +Br2-_M HF298=-220.473+/-1.9 Kj REF=Ruscic ATcT C + 2 T12/12 BR 2.00E 1.00 0.00 0.00 0.00 0 159.8085486 -220400.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11614.281 +-2.396798365D+03-3.934635470D+00 4.513355960D+00 3.158066414D-03 2.685879482D-08 +-1.534895834D-11 3.633715190D-15 0.000000000D+00-2.797972835D+04 1.201718127D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11614.281 +-2.893428927D+03-5.578428010D-02 4.500041970D+00 3.183138490D-03 3.676199150D-12 +-4.164031700D-16 1.901397264D-20 0.000000000D+00-2.800039988D+04 1.281466193D+00 +Br2O_M BrBrO Bromosyl bromide HF298=164.9+/-2.2 kJ REF=Ruscic ATcT C + 3 ATcT/C BR 2.00O 1.00 0.00 0.00 0.00 0 175.8074000 164900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13059.324 + 5.612167500D+02 3.350680550D+01 5.274105140D-01 7.872380500D-02-5.291657600D-04 + 1.779786065D-06-2.339628394D-09 0.000000000D+00 1.823926986D+04 2.236532152D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13059.324 + 9.540625450D+03-1.573342363D+02 5.402507540D+00 6.309326930D-03-9.549080770D-06 + 6.201489210D-09-1.173385059D-12 0.000000000D+00 1.894270169D+04 3.578286580D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13059.324 + 1.175530490D+07-2.018587431D+04 8.500395730D+00 1.161141008D-02-5.525918150D-06 + 9.437316780D-10-5.598570380D-14 0.000000000D+00 1.630416949D+05-3.781725330D+01 +BrOBr_M Dibromine monoxide HF298=104.61+/-1.2 kJ REF=Ruscic ATcT C + 4 ATcT/C BR 2.00O 1.00 0.00 0.00 0.00 0 175.8074000 104610.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12374.998 + 4.109917500D+03-2.465757565D+02 9.210057410D+00-4.904294500D-02 3.106133514D-04 +-8.122723970D-07 7.697163770D-10 0.000000000D+00 1.193058397D+04-1.187467452D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12374.998 + 6.835344890D+04-1.121891062D+03 1.022491581D+01-5.498756160D-03 5.789942030D-06 +-3.560997130D-09 9.896597780D-13 0.000000000D+00 1.635422083D+04-2.528669140D+01 + 1000.000 2550.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12374.998 + 3.229543300D+08-1.281197914D+06 2.047998466D+03-1.655173085D+00 7.098538950D-04 +-1.494698389D-07 1.192537563D-11 0.000000000D+00 7.768357800D+06-1.387681602D+04 + 2550.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12374.998 +-3.014377960D+09 3.580019710D+06-1.534678907D+03 2.833146875D-01-1.256168733D-05 +-2.432684951D-09 2.383004296D-13 0.000000000D+00-2.614710889D+07 1.259136052D+04 +Br2S_M HF298= 55.647+/-4.2kJ REF=???? + 3 T12/12 BR 2.00S 1.00 0.00 0.00 0.00 0 191.8740000 55647.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13322.095 + 5.210916400D+02-8.634510230D+01 7.309534600D+00-4.826202320D-02 4.985146000D-04 +-1.959725420D-06 2.785936135D-09 0.000000000D+00 5.321141830D+03-1.052955596D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13322.095 + 2.860291953D+04-7.032223090D+02 9.630203570D+00-5.511009950D-03 6.586044960D-06 +-4.179919630D-09 1.090458688D-12 0.000000000D+00 8.118629530D+03-1.889444075D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13322.095 +-3.868153750D+04-4.829062120D+01 7.044129540D+00-2.044303393D-05 5.041622380D-09 +-6.288672640D-13 3.113146557D-17 0.000000000D+00 4.734958430D+03-3.729740050D+00 +PBr3_M HF298=-29.70+/-2 kcal Burcat G3B3 + 3 T 9/16 P 1.00BR 3.00 0.00 0.00 0.00 0 270.6857610 -124264.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17906.098 + 1.256926165D+03-1.742278228D+02 9.734618350D+00-5.489314080D-02 6.239202340D-04 +-2.548694571D-06 3.704202170D-09 0.000000000D+00-1.661349734D+04-1.067849043D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17906.098 + 3.504007390D+04-9.961930810D+02 1.377472480D+01-7.989159220D-03 9.622466340D-06 +-6.144321460D-09 1.610628893D-12 0.000000000D+00-1.297757659D+04-3.816573190D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17906.098 +-5.712260610D+04-7.145589410D+01 1.006560812D+01-3.048045831D-05 7.531206670D-09 +-9.406308570D-13 4.660885960D-17 0.000000000D+00-1.773657052D+04-1.646176496D+01 +PBr3+_M G3B3 calc by Burcat HF298=800.36+/-10. kJ Thermal electron + 2 T05/15 P 1.00BR 3.00E -1.00 0.00 0.00 0 270.6852124 800360.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.855 + 2.816097958D+04-8.961848780D+02 1.278619489D+01-4.909658640D-03 5.009356670D-06 +-2.758512444D-09 6.342712580D-13 0.000000000D+00 9.782809540D+04-3.185342450D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.855 +-9.414939310D+04-2.539381268D+01 1.001960480D+01-8.045953300D-06 1.813464853D-09 +-2.111637053D-13 9.904692030D-18 0.000000000D+00 9.311281520D+04-1.509157082D+01 +C(cr)_M Diamond HF298=0.442 kcal Gurvich's Thermel table 1992 + 2 T 9/10 C 1.00 0.00 0.00 0.00 0.00 1 12.0107000 1849.328 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 523.000 + 7.107094910D+03-4.103209230D+02 1.519795667D+00 1.382729681D-03 1.710207259D-06 +-2.197754617D-09 6.497515940D-13 0.000000000D+00 2.058444014D+03-1.018125455D+01 + 1000.000 2500.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 523.000 + 1.637556230D+05-8.511991790D+02 1.287261058D+00 3.771914690D-03-2.019933943D-06 + 2.891180610D-10 2.059943879D-14 0.000000000D+00 5.046006410D+03-1.013330030D+01 +CBr_M BROMOMETHYLYDENE B97-1/Aug-VTZ calc JPC A 108,(2004),7752 HF298=500.1 kJ + 3 T 2/04 C 1.00BR 1.00 0.00 0.00 0.00 0 91.9147000 495845.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 + 4.347889670D+02-2.547093992D+01 4.034095090D+00-4.359293230D-03 2.491791199D-06 + 1.194808500D-07-2.821847711D-10 0.000000000D+00 5.864701480D+04 5.386521830D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 + 3.056720785D+04-3.586134890D+02 4.346264730D+00 2.469993992D-03-4.765184200D-06 + 3.859460890D-09-1.168948267D-12 0.000000000D+00 6.041136760D+04 1.418689926D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 +-8.871648850D+04 1.690794392D+01 4.473953200D+00 1.505862284D-05-4.198525410D-09 + 5.656250160D-13-2.950203197D-17 0.000000000D+00 5.794179780D+04 1.921040081D+00 +CBrCLF2_M BromoChloroDifluoroMethane ATcT C 2011 HF298=-442.19+/-5.4 kJ + 3 T 6/11 C 1.00F 2.00CL 1.00BR 1.00 0.00 0 165.3642064 -442190.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15528.243 +-5.178240050D+03 3.571566930D+02-5.029455470D+00 9.255296900D-02-2.392883031D-04 + 1.719337182D-07 2.965289903D-10 0.000000000D+00-5.620513630D+04 4.912932390D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15528.243 + 1.164907473D+04-2.445849123D+02 3.985415230D+00 2.883767845D-02-4.033391090D-05 + 2.747753851D-08-7.417059550D-12 0.000000000D+00-5.391476010D+04 7.838076500D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15528.243 +-4.409476990D+05-4.533006930D+02 1.329762267D+01-1.053611881D-04 2.076434613D-08 +-2.141579002D-12 9.003367440D-17 0.000000000D+00-5.583135520D+04-4.085207980D+01 +CBrCL2F_M FC-11B2 ATcT C HF298=-239.97+/-5.36 kJ + 3 T 6/11 C 1.00BR 1.00CL 2.00F 1.00 0.00 0 181.8185032 -239970.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16730.573 +-5.445933960D+03 4.213523560D+02-8.289443460D+00 1.542480057D-01-6.669236180D-04 + 1.589517670D-06-1.544993227D-09 0.000000000D+00-3.218244850D+04 6.106784420D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16730.573 + 4.859969940D+04-8.911094080D+02 8.716168510D+00 1.788928016D-02-2.766974268D-05 + 2.004228959D-08-5.650009230D-12 0.000000000D+00-2.680773410D+04-1.686382543D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16730.573 +-4.049718080D+05-1.828335278D+02 1.309396269D+01-2.303915147D-05 2.380478598D-09 +-1.252631407D-14-9.536294800D-18 0.000000000D+00-3.291900200D+04-3.727854100D+01 +CBrCL3_M Bromotrichloromethane HF298=-42.070+/-0.819 kJ REF=ATcT A + 3 T 4/07 C 1.00Br 1.00CL 3.00 0.00 0.00 0 106.3581000 -42070.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 +-5.284798860D+03 4.811241260D+02-1.224849944D+01 2.375910588D-01-1.316239555D-03 + 3.952429120D-06-4.847632590D-09 0.000000000D+00-8.637618170D+03 7.122786480D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 + 9.489147580D+04-1.676229472D+03 1.426169898D+01 4.358411310D-03-1.098944637D-05 + 9.588865930D-09-3.001412245D-12 0.000000000D+00 4.426332560D+02-4.964822890D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 +-3.434168420D+05-7.709151340D+00 1.297045131D+01 2.401726056D-05-7.595818620D-09 + 1.092078159D-12-5.924039310D-17 0.000000000D+00-9.926904400D+03-3.799018470D+01 +CBrF3_M HF298=-652.26+/-0.64 kJ REF=Ruscic ATcT D 2013 + 3 T 3/14 C 1.00F 3.00BR 1.00 0.00 0.00 0 148.9099096 -652260.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14444.028 +-5.417669290D+03 3.524310720D+02-4.195937460D+00 7.508435190D-02-1.691359504D-04 + 8.504662410D-08 2.573807054D-10 0.000000000D+00-8.134966880D+04 4.475644160D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14444.028 +-1.728621580D+04 2.965574147D+02-4.654591270D-02 3.753254800D-02-4.953954560D-05 + 3.236278080D-08-8.453210560D-12 0.000000000D+00-8.147265420D+04 2.770917967D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14444.028 +-4.511757610D+05-8.064624570D+02 1.356842350D+01-2.165520462D-04 4.592247570D-08 +-5.086803360D-12 2.290035293D-16 0.000000000D+00-7.915478220D+04-4.602736650D+01 +BrCN_M CyanoBromide ATcT C 2011 HF298=180.75+/-0.76 kJ + 3 T 6/11 BR 1.00C 1.00N 1.00 0.00 0.00 0 105.9214400 180750.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10732.150 +-8.390618800D+00-4.424994610D+01 6.289409770D+00-6.407909950D-02 6.319639590D-04 +-2.357340173D-06 3.212254800D-09 0.000000000D+00 2.053899126D+04-8.244188190D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10732.150 + 8.498295490D+04-1.582952911D+03 1.303034517D+01-1.602882196D-02 2.221980053D-05 +-1.471216253D-08 3.806390280D-12 0.000000000D+00 2.770156592D+04-4.554995790D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10732.150 + 4.367866690D+05-2.101809387D+03 8.907914630D+00-5.238531780D-04 1.102048928D-07 +-1.221484253D-11 5.527350960D-16 0.000000000D+00 3.246349510D+04-2.581486535D+01 +BrCN+_M cation ATcT C 2011 HF298=1330.2+/-1.1 kJ + 2 T 7/11 C 1.00N 1.00BR 1.00E -1.00 0.00 0 105.9208914 1330200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10840.706 +-7.096799590D+03-4.116796260D+02 7.385291090D+00-2.905410007D-03 6.779872040D-06 +-5.528654090D-09 1.594221289D-12 0.000000000D+00 1.601846418D+05-1.251985640D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10840.706 + 1.974487552D+05-1.519706757D+03 8.552833520D+00-4.002781430D-04 8.535002640D-08 +-9.537048910D-12 4.335389200D-16 0.000000000D+00 1.667935449D+05-2.218983774D+01 +BrNC_M BromoIsocyanogen ATcT C 2011 HF298=338.53+/-3.55 kJ + 3 T 2/12 BR 1.00C 1.00N 1.00 0.00 0.00 0 105.9214400 338530.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11782.492 + 5.805357290D+02-5.528892620D+00 3.189471210D+00 1.821593081D-02-7.586845280D-05 + 2.398469308D-07-3.640101630D-10 0.000000000D+00 3.935265740D+04 6.545669120D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11782.492 + 4.734330820D+04-9.148646370D+02 1.026863110D+01-1.203614895D-02 1.879661457D-05 +-1.340434453D-08 3.660447730D-12 0.000000000D+00 4.341895960D+04-3.023872765D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11782.492 + 3.835288090D+05-1.854020579D+03 8.285223190D+00-4.912467990D-04 1.055409335D-07 +-1.189213958D-11 5.451790980D-16 0.000000000D+00 5.006778670D+04-2.305743487D+01 +CBr2_M DIBROMOMETHYLENE RADICAL B97-1/Aug-VTZ calc HF298=343.51 kJ + 3 T 4/04 C 1.00BR 2.00 0.00 0.00 0.00 0 171.8187000 343506.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 + 3.182805250D+03-1.715430383D+02 6.976543830D+00-1.832245948D-02 8.647908060D-05 +-2.486036712D-08-2.942550800D-10 0.000000000D+00 4.045403760D+04-3.186165620D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 + 6.857262130D+04-1.067675506D+03 9.460587480D+00-2.841505537D-03 1.370065573D-06 + 8.601247200D-11-2.100374464D-13 0.000000000D+00 4.492071300D+04-2.158885903D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 +-4.915090490D+05-2.723249278D+02 9.522335700D+00-3.099056032D-03 1.436382031D-06 +-2.438909298D-10 1.408286668D-14 0.000000000D+00 3.894911750D+04-2.122176089D+01 +CFCLBr2_M DiBromoChloroFluoroMethane HF298=-187.44+/-5.4 kJ ATcT C 2011 + 3 T 6/11 C 1.00F 1.00CL 1.00BR 2.00 0.00 0 226.2698032 -187440.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17498.023 +-4.393323410D+03 3.690554770D+02-7.993219370D+00 1.716957906D-01-8.458685430D-04 + 2.284737222D-06-2.532596472D-09 0.000000000D+00-2.575942854D+04 5.923274380D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17498.023 + 4.337860910D+04-8.224652010D+02 9.103832380D+00 1.636151290D-02-2.537168052D-05 + 1.841182573D-08-5.198010480D-12 0.000000000D+00-2.096345394D+04-1.702382334D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17498.023 +-3.738065280D+05-1.615801002D+02 1.308087642D+01-1.875265643D-05 1.609523613D-09 + 5.898057340D-14-1.219540394D-17 0.000000000D+00-2.662720421D+04-3.551260120D+01 +CBr2CL2_M DiBromoDiChloro Methane HF298=3.39+/-1.43 kJ REF=ATcT C 2011 + 3 T07/11 C 1.00BR 2.00CL 2.00 0.00 0.00 0 242.7241000 3390.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18804.396 +-9.626346950D+02 2.154010648D+02-6.755348570D+00 1.966532619D-01-1.162213208D-03 + 3.719125120D-06-4.824065670D-09 0.000000000D+00-2.375856725D+03 5.151271940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18804.396 + 9.878992180D+04-1.784556965D+03 1.584555711D+01-4.398585860D-04-4.150050700D-06 + 4.791960590D-09-1.669641585D-12 0.000000000D+00 6.229931190D+03-5.275364390D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18804.396 +-2.902302583D+05-1.280933071D+01 1.298473137D+01 1.469223240D-05-4.857828610D-09 + 7.126951690D-13-3.910456780D-17 0.000000000D+00-4.282177210D+03-3.276198750D+01 +CBr2F2_M DiBromoDiFluoroMethane ATcT C 2011 HF298=-384.5+/-1.33 kJ + 3 T 7/11 C 1.00F 2.00BR 2.00 0.00 0.00 0 209.8155064 -384500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16279.997 +-7.225989620D+03 4.995300040D+02-9.209212300D+00 1.558780487D-01-6.489126880D-04 + 1.428482880D-06-1.215367645D-09 0.000000000D+00-4.980839700D+04 6.541112200D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16279.997 +-2.107857827D+03-6.700197600D+01 3.888015110D+00 2.842300337D-02-3.943146330D-05 + 2.675524920D-08-7.204943860D-12 0.000000000D+00-4.799339930D+04 9.805231170D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16279.997 +-4.115609920D+05-4.248161180D+02 1.327763120D+01-9.778778340D-05 1.916801880D-08 +-1.965809813D-12 8.216534690D-17 0.000000000D+00-4.896229230D+04-3.970518900D+01 +CBr2O_M HF298=-113.530+/-0.415 kJ REF=ATcT A + 3 T 1/11 C 1.00BR 2.00O 1.00 0.00 0.00 0 187.8181000 -113530.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13976.486 + 5.061709690D+02-3.835615440D+01 5.091142880D+00-2.138630468D-02 3.424620890D-04 +-1.359164072D-06 1.866607158D-09 0.000000000D+00-1.521387910D+04 7.405087090D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13976.486 + 7.278675150D+04-1.424123173D+03 1.303059908D+01-8.845601940D-03 1.416779429D-05 +-1.071245374D-08 3.096329964D-12 0.000000000D+00-8.893612540D+03-3.947872070D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13976.486 + 7.978485970D+04-1.389363708D+03 1.102294857D+01-4.088497460D-04 9.081472590D-08 +-1.049394826D-11 4.904890860D-16 0.000000000D+00-8.701445430D+03-2.976372624D+01 +CBr3_M TRIBROMOMETHYL Radical B97-1/Aug-VTZ calc. Martin et al JPC A 108,(2004) + 3 T10/06 C 1.00BR 3.00 0.00 0.00 0.00 0 251.7227000 232212.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 + 3.382097750D+01 8.133013660D+01-1.545504185D+00 1.193596069D-01-7.326029590D-04 + 2.356669206D-06-3.008524500D-09 0.000000000D+00 2.584529691D+04 3.100753142D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 + 4.764848120D+04-7.905281050D+02 9.365091720D+00 6.305295330D-03-1.161027825D-05 + 9.199414430D-09-2.748114070D-12 0.000000000D+00 2.960569000D+04-1.731575871D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 +-2.257244049D+05 1.504484971D+01 9.959717310D+00 2.614886930D-05-7.661252660D-09 + 1.060439198D-12-5.624873130D-17 0.000000000D+00 2.419500185D+04-1.789745873D+01 +CBr3CL_M TriBromoChloro methane HF298=53.03+/-1.5 kJ REF=ATcT C 2011 + 3 T07/11 C 1.00BR 3.00CL 1.00 0.00 0.00 0 287.1754000 53030.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19580.520 + 3.317424290D+03-6.799182450D+01-3.020797683D-01 1.406938788D-01-9.024313930D-04 + 3.100703173D-06-4.237696650D-09 0.000000000D+00 4.436177680D+03 2.356139023D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19580.520 + 9.355464510D+04-1.690929084D+03 1.596456830D+01-1.318228061D-03-2.600904408D-06 + 3.590702350D-09-1.315833266D-12 0.000000000D+00 1.164128162D+04-5.264096890D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19580.520 +-2.614705511D+05-1.192623313D+01 1.298745942D+01 1.243090339D-05-4.138606200D-09 + 6.090164590D-13-3.347190700D-17 0.000000000D+00 1.768669791D+03-3.233563310D+01 +CFBr3_M TriBromoFluoroMethane ATcT C 2011 HF298=-132.3+/-1.5 kJ + 3 T 7/11 C 1.00F 1.00BR 3.00 0.00 0.00 0 270.7211032 -132300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18409.059 +-2.186128988D+03 2.273869601D+02-5.154030490D+00 1.575593910D-01-8.251362680D-04 + 2.370673691D-06-2.803543634D-09 0.000000000D+00-1.876115062D+04 4.610053530D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18409.059 + 3.738069290D+04-8.055623240D+02 1.022785390D+01 1.212721298D-02-1.867006323D-05 + 1.339859771D-08-3.743861970D-12 0.000000000D+00-1.464501039D+04-2.194447252D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18409.059 +-3.063156749D+05-2.239391436D+02 1.314170026D+01-4.807010340D-05 9.031042920D-09 +-8.836937680D-13 3.508879040D-17 0.000000000D+00-1.945789599D+04-3.529657960D+01 + +CBr4 TetraBromoMethane HF298=102.01+/-1.05 kJ REF=ATcT C 2011 + 3 T 5/11 C 1.00BR 4.00 0.00 0.00 0.00 0 331.6267000 102010.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 + 7.506281490D+03-3.761266660D+02 7.525903500D+00 6.701660160D-02-5.435701220D-04 + 2.199344341D-06-3.310092510D-09 0.000000000D+00 1.121197614D+04-1.469379071D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 + 9.247861100D+04-1.588238422D+03 1.568045779D+01-8.064921350D-04-3.182740860D-06 + 3.961334910D-09-1.415134988D-12 0.000000000D+00 1.700990641D+04-5.560985710D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 +-2.491240838D+05 2.233859243D+00 1.297556866D+01 1.764479260D-05-5.376929260D-09 + 7.593807390D-13-4.076908700D-17 0.000000000D+00 7.622534810D+03-3.695187460D+01 +CCL+_M cation HF298=1288.2+/-8 kJ Thermal electron Burcat G3B3 + 2 T 2/16 C 1.00CL 1.00E -1.00 0.00 0.00 0 47.4628514 1288200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8752.507 +-1.095104250D+03 2.742151334D+02 6.973772600D-01 9.687776050D-03-1.151943897D-05 + 6.929087740D-09-1.679169148D-12 0.000000000D+00 1.528182833D+05 2.001776434D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8752.507 +-6.283174140D+04-2.894004900D+02 4.714861290D+00 9.254473420D-06 1.894059679D-08 +-2.171854264D-12 1.006724633D-16 0.000000000D+00 1.550224766D+05-2.528581926D+00 +CCL-_M anion HF298=425.88+/-8 kJ Thermal electron Burcat G3B3 + 2 T 2/16 C 1.00CL 1.00E 1.00 0.00 0.00 0 47.4639486 425880.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9524.816 + 1.023639622D+04-2.883745857D+02 5.403422960D+00-1.231653596D-03 1.643741894D-06 +-9.090716290D-10 2.097551513D-13 0.000000000D+00 5.132956160D+04-4.944495350D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9524.816 +-2.878956436D+04-8.154966470D+00 4.506261920D+00 3.682259680D-04 5.773053680D-10 +-6.719190010D-14 3.151303572D-18 0.000000000D+00 4.981448910D+04 4.847194710D-01 +CD3CL_M MethylChloride-d3 HF298=-24.833+/-2. kcal REF=Burcat G3B3 + 3 T 3/16 C 1.00D 3.00CL 1.00 0.00 0.00 0 53.5057060 -103901.272 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10869.403 + 7.441451360D+02-3.893491230D+01 4.627537330D+00-8.074997900D-04-6.675820240D-05 + 5.299703270D-07-8.613792870D-10 0.000000000D+00-1.366479920D+04 2.821431228D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10869.403 + 4.791432230D+04-6.867321300D+01-1.167963315D+00 3.017461462D-02-3.545783900D-05 + 2.358946760D-08-6.662299970D-12 0.000000000D+00-1.266754470D+04 2.815480068D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10869.403 + 9.915330590D+05-6.539331170D+03 1.726161194D+01-1.541790118D-03 3.158617747D-07 +-3.417855440D-11 1.514110840D-15 0.000000000D+00 2.305100460D+04-8.511289410D+01 +CLCN+_M cation ATcT C 2011 HF298=1333.33+/-0.95J + 2 T 7/11 C 1.00N 1.00CL 1.00E -1.00 0.00 0 61.4695914 1333330.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10813.106 + 5.093506120D+03-3.778405740D+02 6.528836410D+00-4.850692660D-04 3.662234770D-06 +-3.556808260D-09 1.097798912D-12 0.000000000D+00 1.605808345D+05-9.216173250D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10813.106 + 1.817320277D+05-1.554903956D+03 8.580677680D+00-4.118330820D-04 8.796737270D-08 +-9.842442090D-12 4.478719740D-16 0.000000000D+00 1.673240307D+05-2.367262142D+01 +CLNC_M biradical HF298=316.59+/-2.4 kJ ATcT C 2011 + 3 T 8/12 CL 1.00C 1.00N 1.00 0.00 0.00 0 61.4701400 316590.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11538.774 +-7.546814760D+02 9.187653360D+01 4.212391530D-01 5.716364610D-02-3.635840890D-04 + 1.233644145D-06-1.663775973D-09 0.000000000D+00 3.643567820D+04 2.120025003D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11538.774 + 4.930924890D+04-8.250617990D+02 9.025295100D+00-8.119368470D-03 1.296973832D-05 +-9.164704810D-09 2.447825239D-12 0.000000000D+00 4.051541890D+04-2.017246777D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11538.774 + 3.495059540D+05-1.840604648D+03 8.259623720D+00-4.759340660D-04 1.012390769D-07 +-1.131216778D-11 5.149683700D-16 0.000000000D+00 4.726530490D+04-1.939732984D+01 +COFCL_M Carbonic Chloride Fluoride Gurvich,1991 HF298=-412.877 kJ Burcat G3B3 + 3 T01/09 C 1.00O 1.00F 1.00CL 1.00 0.00 0 82.4612032 -412546.584 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 + 1.712651918D+03-1.423465333D+02 8.672058710D+00-7.507750860D-02 5.843423010D-04 +-1.840696007D-06 2.233043180D-09 0.000000000D+00-5.061960020D+04-8.279074470D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 + 6.801492060D+04-9.517287010D+02 6.904313380D+00 8.511121350D-03-9.523885490D-06 + 5.423603300D-09-1.291800464D-12 0.000000000D+00-4.632975610D+04-1.100078507D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 +-5.673392340D+04-1.575708564D+03 1.112494829D+01-4.375804770D-04 9.498485020D-08 +-1.076721347D-11 4.953129120D-16 0.000000000D+00-4.399664530D+04-3.521460290D+01 +CCL2_M IUPAC Task Force on Selected Radicals Ruscic et al JPCRD + 3 IU8/03 C 1.00CL 2.00 0.00 0.00 0.00 0 82.91670 231700.000 + 50.000 200.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 +-0.132366683D+04 0.906853688D+02 0.177702719D+01 0.222300745D-01-0.753693684D-04 + 0.173395692D-06 0.206899663D-10 0.000000000D+00 0.261616231D+05 0.174009676D+02 + 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 + 0.926804851D+05-0.404584520D+03-0.257003990D+01 0.538280876D-01-0.101752145D-03 + 0.838081973D-07-0.257343087D-10 0.000000000D+00 0.296023543D+05 0.335973337D+02 + 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 +-0.728179353D+06 0.248061757D+04 0.466992385D+01 0.107875078D-02-0.264362652D-06 + 0.327478007D-10-0.161103758D-14 0.000000000D+00 0.995399111D+04 0.955762899D+01 +CCL2+_M HF298=1126.4+/-8. kJ Burcat G3B3 + 2 T12/14 C 1.00CL 2.00E -1.00 0.00 0.00 0 82.9155514 1126420.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11148.417 + 4.627721910D+04-4.342853190D+02 4.580115100D+00 7.992167090D-03-1.041249875D-05 + 6.508529690D-09-1.612202526D-12 0.000000000D+00 1.364651159D+05 2.741799048D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11148.417 +-1.400734968D+05-3.879710500D+02 7.288969070D+00-1.155866914D-04 2.556283577D-08 +-2.934307777D-12 1.361238125D-16 0.000000000D+00 1.351299049D+05-1.136103604D+01 +CF2CL2_M HFC-22 ATcT C 2011 HF298=-495.81+/-1. kJ + 3 T 6/11 C 1.00F 2.00CL 2.00 0.00 0.00 0 120.9129064 -495810.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14881.094 +-3.555948290D+03 2.088635848D+02 9.236813580D-02 1.218291267D-02 3.068584859D-04 +-1.595081239D-06 2.536989377D-09 0.000000000D+00-6.213990780D+04 2.821988217D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14881.094 + 2.291359105D+04-3.880311280D+02 3.995541250D+00 2.931888781D-02-4.118480730D-05 + 2.809637803D-08-7.587041580D-12 0.000000000D+00-5.952667930D+04 5.109055710D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14881.094 +-4.654271730D+05-4.903362300D+02 1.332500100D+01-1.162432775D-04 2.315914691D-08 +-2.415484425D-12 1.027092447D-16 0.000000000D+00-6.214893500D+04-4.338241830D+01 +CCL3F_M FC-11 Hf298=-290.67+/-1.12 kJ ATcT C 2011 + 3 T 7/11 C 1.00F 1.00CL 3.00 0.00 0.00 0 137.3672032 -290670.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16063.584 +-6.236513050D+03 4.342692140D+02-7.119248490D+00 1.173994461D-01-3.619636860D-04 + 4.910518310D-07-4.552875020D-11 0.000000000D+00-3.829074190D+04 5.611648130D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16063.584 + 5.650505350D+04-9.965510630D+02 8.568770840D+00 1.881005505D-02-2.918118897D-05 + 2.115407023D-08-5.964179500D-12 0.000000000D+00-3.226390320D+04-1.907399262D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16063.584 +-4.325742440D+05-2.021213594D+02 1.310643567D+01-2.737145697D-05 3.215727180D-09 +-9.660958800D-14-6.092065250D-18 0.000000000D+00-3.899208790D+04-4.006361100D+01 +CCL3NO2_M TriChloroNitromethane HF298=-17.213+/-2. kcal Burcat G3B3 + 3 T07/16 C 1.00CL 3.00N 1.00O 2.00 0.00 0 164.3743400 -72019.192 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.482 +-8.035180730D+03 6.069682170D+02-1.380932747D+01 2.522482516D-01-1.272256826D-03 + 3.546440410D-06-4.063098290D-09 0.000000000D+00-1.310154543D+04 8.140620960D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.482 + 4.184344350D+04-8.636032470D+02 9.918080890D+00 2.436204692D-02-3.013443783D-05 + 1.860631806D-08-4.659851490D-12 0.000000000D+00-7.409288350D+03-2.251952931D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.482 +-3.943307620D+05-1.585548505D+03 1.957553363D+01-4.072645440D-04 9.438239710D-08 +-1.308439066D-11 7.088986600D-16 0.000000000D+00-6.484773260D+03-7.547465310D+01 +CCL3O _M HF298=-4.4 kcal REF=NIST 2001 Calcd from Bozzelli JPC 105,(2001),4504 + 3 T 9/10 C 1.00CL 3.00O 1.00 0.00 0.00 0 134.3682000 -18409.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 +-2.976454293D+03 2.668098753D+02-4.962862250D+00 1.220993058D-01-3.976428480D-04 + 6.345151600D-07-3.595388630D-10 0.000000000D+00-5.260247560D+03 4.553058680D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 + 9.642405530D+04-2.102645061D+03 1.909766016D+01-1.021959625D-02 1.004225107D-05 +-5.369136260D-09 1.205099822D-12 0.000000000D+00 4.770858620D+03-7.268232630D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 +-2.057794272D+05-9.231916550D+01 1.307195694D+01-2.982953962D-05 6.788696440D-09 +-7.976873550D-13 3.773026870D-17 0.000000000D+00-6.243282410D+03-3.585923510D+01 +CD_M Radical REF=Kalemos JCP,111,(1999),9536 HF0=596.251 kJ ATcT for CH + 3 T 4/06 C 1.00D 1.00 0.00 0.00 0.00 0 14.0248020 599708.351 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 + 1.542069050D+02 9.326469980D-01 3.464552030D+00 5.486184410D-04-3.965236360D-06 + 1.506571667D-08-2.276194258D-11 0.000000000D+00 7.108140500D+04 3.399655690D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 + 1.654741569D+04-3.155327483D+02 5.868599300D+00-8.619127120D-03 1.535630461D-05 +-1.148804130D-08 3.217450270D-12 0.000000000D+00 7.250008530D+04-9.207625000D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 + 1.638960210D+06-5.553798780D+03 1.023033962D+01-3.115173725D-03 9.799865070D-07 +-1.541984981D-10 1.008513126D-14 0.000000000D+00 1.057935593D+05-4.505642000D+01 +CD_M excited 4sigma- REF=Kalemos JCP,111,(1999),9536 HF0=588.8 kJ ATcT for CH + 3 T 4/06 C 1.00D 1.00 0.00 0.00 0.00 0 14.0248020 670476.654 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 + 4.165967620D+00-9.487586320D-02 3.502216500D+00-7.789157270D-06 1.900455889D-07 +-6.914139070D-10 1.048930155D-12 0.000000000D+00 7.959517450D+04 2.881166053D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 + 1.877991541D+04-3.481937000D+02 6.026906260D+00-8.921463420D-03 1.547125934D-05 +-1.137226860D-08 3.138782294D-12 0.000000000D+00 8.117011550D+04-1.049648189D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 + 4.766852310D+05-1.943007723D+03 5.809142580D+00-4.218059410D-04 1.038339762D-07 +-1.157209268D-11 5.260781710D-16 0.000000000D+00 9.152249300D+04-1.417636461D+01 +CDCLO_M Formyl Chloride-D HF0=-44.844 kcal from CHCLO + 3 T05/15 C 1.00D 1.00O 1.00CL 1.00 0.00 0 65.4769020 -190678.003 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11217.952 + 1.097951492D+03-8.407401870D+01 6.540221350D+00-3.737126590D-02 2.608216652D-04 +-6.835648460D-07 7.030162930D-10 0.000000000D+00-2.402164061D+04-1.835529659D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11217.952 + 6.855995070D+04-8.708395540D+02 6.456101640D+00 5.151770220D-03-2.034650203D-06 +-3.957670120D-10 3.226485290D-13 0.000000000D+00-1.987677896D+04-9.268577110D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11217.952 + 3.382346210D+05-3.154984066D+03 1.219056807D+01-8.357879490D-04 1.789630857D-07 +-2.008751433D-11 9.173430450D-16 0.000000000D+00-7.336925060D+03-4.619421720D+01 +CDH3_M Deutheromethane HF298=-78.45 kJ REF=Burcat 1980. + 3 T10/09 C 1.00D 1.00H 3.00 0.00 0.00 0 17.0486220 -78450.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 +-4.801335440D+02 3.179649790D+01 3.170833960D+00 1.076948028D-02-7.177986570D-05 + 2.196971376D-07-1.948343258D-10 0.000000000D+00-1.075103264D+04 4.520588530D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 +-1.593009836D+05 2.647749867D+03-1.212498784D+01 4.170852030D-02-3.988510920D-05 + 2.218072616D-08-5.391057000D-12 0.000000000D+00-2.298307499D+04 9.028244300D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 + 2.981754689D+06-1.217571139D+04 2.012822074D+01-2.365520573D-03 4.520928740D-07 +-4.625283960D-11 1.957817359D-15 0.000000000D+00 6.337104300D+04-1.158015831D+02 +DCN_M HF0=30.69+/-1.6 kcal From HCN HF0=30.993 + 3 T12/15 D 1.00C 1.00N 1.00 0.00 0.00 0 28.0315420 128220.445 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9486.589 + 2.572566246D+03-1.734584393D+02 8.049967180D+00-5.782787600D-02 3.562956690D-04 +-9.160298670D-07 8.652030750D-10 0.000000000D+00 1.484166521D+04-1.397164921D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9486.589 + 9.808010590D+04-1.536241853D+03 1.148799938D+01-1.530790613D-02 2.264085659D-05 +-1.494283287D-08 3.764716870D-12 0.000000000D+00 2.158609951D+04-4.169672890D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9486.589 + 1.007554441D+06-4.157503960D+03 1.010792314D+01-9.195588620D-04 1.852028335D-07 +-1.981700340D-11 8.714906930D-16 0.000000000D+00 3.929574660D+04-4.152392260D+01 +DN_C_O_M Isocyanic acid-d G3B3 calc by Burcat HF298=-30.692+/-2. kcal + 3 T05/16 D 1.00N 1.00C 1.00O 1.00 0.00 0 44.0309420 -128415.328 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11449.609 + 3.758324380D+03-2.728450605D+02 1.182029031D+01-1.106004292D-01 7.777086480D-04 +-2.386103904D-06 2.810865796D-09 0.000000000D+00-1.596085901D+04-2.490611437D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11449.609 + 8.648418680D+04-1.420107910D+03 1.118682228D+01-9.400266100D-03 1.671500616D-05 +-1.188417159D-08 3.110111796D-12 0.000000000D+00-1.010665182D+04-3.648035080D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11449.609 + 1.015108803D+06-4.837364640D+03 1.314910163D+01-1.144587463D-03 2.362533106D-07 +-2.578510147D-11 1.152269154D-15 0.000000000D+00 1.148754024D+04-5.618009860D+01 +CDO_M Formyl-D Radical IUPAC Task Group on Selected Radicals Marenich and Boggs + 3 IU 5/0 C 1.00D 1.00O 1.00 0.00 0.00 0 30.0242020 40944.897 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 + 2.479400276D+02-1.170047395D+01 4.164187000D+00 3.430980230D-05-1.672666367D-05 + 1.152192845D-07-1.752807890D-10 0.000000000D+00 3.751876490D+03 3.793935660D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 + 2.701955619D+03-9.925857940D+00 3.820557530D+00 1.026289982D-05 7.714893230D-06 +-7.748620050D-09 2.404425215D-12 0.000000000D+00 3.796588740D+03 5.426960500D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 + 3.563059180D+06-1.254008702D+04 2.037267476D+01-7.087715660D-03 2.173464451D-06 +-3.022253038D-10 1.512452601D-14 0.000000000D+00 8.137250930D+04-1.116771107D+02 +CD2_M Deutheromethylene HF298=382.59 kJ Burcat 1980 + 3 T10/09 C 1.00D 2.00 0.00 0.00 0.00 0 16.0389040 382590.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 + 2.914728265D+02-1.590315937D+01 4.289246080D+00-1.415158586D-03-1.334095281D-05 + 1.443957148D-07-2.694724225D-10 0.000000000D+00 4.484973920D+04 3.516215560D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 + 7.414566020D+04-1.121271912D+03 1.018761265D+01-1.626178547D-02 2.714490772D-05 +-1.898276527D-08 4.928394650D-12 0.000000000D+00 5.013269120D+04-3.301793910D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 + 1.084484246D+06-5.122563470D+03 1.154707657D+01-1.971059495D-03 4.898211580D-07 +-6.157232460D-11 3.051348169D-15 0.000000000D+00 7.541794510D+04-5.194381660D+01 +CD2O_M Deutheroformaldehyde HF298=-27.46 kcal Chao, Wilhoit Hall Thermochim Acta + 3 T10/09 C 1.00D 2.00O 1.00 0.00 0.00 0 32.0383040 -114892.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 +-6.297679690D+02 4.496726280D+01 2.715795182D+00 1.861908850D-02-1.421116026D-04 + 5.201496610D-07-6.296812010D-10 0.000000000D+00-1.518880262D+04 9.159642040D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 +-4.496726110D+04 9.676831740D+02-3.341600480D+00 2.174362660D-02-1.619868007D-05 + 5.710056790D-09-7.151091350D-13 0.000000000D+00-1.932058924D+04 4.329009400D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 + 6.506950250D+05-4.898190670D+03 1.343622603D+01-1.322007099D-03 2.849692340D-07 +-3.215783540D-11 1.474931802D-15 0.000000000D+00 1.244777150D+04-6.156633380D+01 +CD3_M Methyl-D3 HF298=138.69 kJ Burcat 1980 + 3 T11/09 C 1.00D 3.00 0.00 0.00 0.00 0 18.0530060 138690.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 + 6.672508620D+02-6.134708060D+01 6.173926850D+00-3.718460780D-02 3.093689306D-04 +-1.099587434D-06 1.544611679D-09 0.000000000D+00 1.556665916D+04-6.439858960D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 + 3.939212970D+04-5.097397640D+02 5.863213990D+00-2.865771846D-04 7.562441740D-06 +-6.332264650D-09 1.590667260D-12 0.000000000D+00 1.792646084D+04-1.019312111D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 + 1.308576098D+06-6.298884350D+03 1.416103038D+01-1.528151224D-03 3.179291820D-07 +-3.493894970D-11 1.572411356D-15 0.000000000D+00 5.266693460D+04-6.950496320D+01 +CD3F_M MethylFluoride-d3 HF298=-62.408+/-2. kcal REF=Burcat G3B3 + 3 T 2/16 C 1.00D 3.00F 1.00 0.00 0.00 0 37.0514092 -261115.072 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10440.286 +-6.283400190D+02 4.638789440D+01 2.632740715D+00 2.032135622D-02-1.564048847D-04 + 5.538360890D-07-5.471453670D-10 0.000000000D+00-3.280578430D+04 9.907083120D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10440.286 +-7.839244820D+04 1.931041444D+03-1.213139856D+01 5.425616820D-02-6.247493880D-05 + 3.906117560D-08-1.026204993D-11 0.000000000D+00-4.098489630D+04 8.907581350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10440.286 + 8.694116370D+05-6.671985650D+03 1.742855386D+01-1.626499686D-03 3.373538920D-07 +-3.687584920D-11 1.647309646D-15 0.000000000D+00 4.556237680D+03-8.830294790D+01 +D2N-DC_O_M Formamide-d3 G3B3 calc by Burcat HF298=-50.901+/-2. kcal + 3 T05/16 D 3.00N 1.00C 1.00O 1.00 0.00 0 48.0591460 -212969.784 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13161.638 + 8.188037730D+02-4.365523490D+01 4.961874140D+00-1.695785410D-02 2.326870941D-04 +-8.139499980D-07 1.097003989D-09 0.000000000D+00-2.704501407D+04 6.239724480D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13161.638 + 4.976361500D+04-6.239809270D+02 5.296981620D+00 1.444084081D-02-1.066842821D-05 + 5.421637510D-09-1.490058882D-12 0.000000000D+00-2.402903269D+04-9.838215800D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13161.638 + 1.682200424D+06-8.687294310D+03 2.105695775D+01-1.988137552D-03 4.047538470D-07 +-4.365597690D-11 1.931309707D-15 0.000000000D+00 2.313417740D+04-1.047558206D+02 +CD3NO2_M NitroMethane D3 Burcat JPCRD 28 (1999),63-130 + 3 T04/98 C 1.00D 3.00N 1.00O 2.00 0.00 0 64.0585460 -61789.385 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 + 1.340599725D+03-1.062123895D+02 8.323368860D+00-6.066330650D-02 4.472476130D-04 +-1.286000757D-06 1.576565319D-09 0.000000000D+00-8.748976280D+03-7.293157620D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 +-1.343462738D+04 9.067797170D+02-7.358242850D+00 5.580753390D-02-6.153687760D-05 + 3.655466090D-08-9.184647970D-12 0.000000000D+00-1.245387608D+04 6.466227550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 + 7.707229420D+05-7.771435040D+03 2.378336714D+01-1.980271626D-03 4.174658380D-07 +-4.614662240D-11 2.068797453D-15 0.000000000D+00 3.269096880D+04-1.220282575D+02 +CD4_M Methane-D4 Anharmonic HF298=-89.01 kJ Burcat 1980 from Gurvich's CH4 + 3 T11/09 C 1.00D 4.00 0.00 0.00 0.00 0 20.0671080 -89010.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 +-5.750294670D+02 4.158388450D+01 2.803135821D+00 1.730055951D-02-1.286764614D-04 + 4.341241730D-07-3.824994810D-10 0.000000000D+00-1.208147578D+04 5.613030190D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 +-3.974009420D+04 1.162371596D+03-6.288389560D+00 3.384695040D-02-3.156562879D-05 + 1.764742235D-08-4.489503280D-12 0.000000000D+00-1.684477700D+04 5.460509810D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 + 1.492108617D+06-8.616961450D+03 1.867281643D+01-1.721680888D-03 4.902039880D-07 +-4.511640620D-11 2.112337227D-15 0.000000000D+00 3.790295480D+04-1.025188891D+02 +CD3OD_M Deuterated methyl alcohol Shimanouchi + Chem3D . + 3 T06/02 C 1.00D 4.00O 1.00 0.00 0.00 0 36.0665080 -217669.670 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 + 9.261040250D+02-4.646807970D+01 4.732702160D+00 9.563725170D-03-1.348459777D-04 + 6.298973990D-07-7.531531860D-10 0.000000000D+00-2.743736410D+04 1.958698558D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 +-3.650161190D+04 1.437381347D+03-1.010143481D+01 5.475784990D-02-6.400584420D-05 + 4.127647520D-08-1.120328572D-11 0.000000000D+00-3.342440640D+04 7.832331300D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 + 1.355697006D+06-8.682196460D+03 2.108843045D+01-2.002655361D-03 4.072409220D-07 +-4.380798540D-11 1.931549936D-15 0.000000000D+00 2.167974558D+04-1.110260358D+02 +CD5N_M MethylAmine d-5 HF0=-6.550+/-2. kcal REF=ATcT D 2013 from HF0 CH3NH2 + 3 T12/15 C 1.00D 5.00N 1.00 0.00 0.00 0 36.0879500 -41972.914 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12243.595 +-2.498956447D+03 1.821563195D+02-1.010452444D+00 6.298314480D-02-3.628434500D-04 + 1.184884673D-06-1.321965331D-09 0.000000000D+00-7.098030380D+03 2.610269450D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12243.595 +-7.327046690D+04 1.987261946D+03-1.417694012D+01 7.114407680D-02-8.132560130D-05 + 5.027349620D-08-1.306759619D-11 0.000000000D+00-1.492647077D+04 9.924333640D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12243.595 + 1.045261109D+06-8.997302540D+03 2.452654202D+01-2.229377250D-03 4.650909470D-07 +-5.107770090D-11 2.290315134D-15 0.000000000D+00 4.275759110D+04-1.325506511D+02 +CF+_M anion Ruscic ATcT D 2013 HF298=1132.+/-0.55 kJ + 2 T 2/14 C 1.00F 1.00E -1.00 0.00 0.00 0 31.0085546 1132000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8697.499 +-5.975190170D+04 9.276849660D+02-1.866580845D+00 1.384341728D-02-1.513431087D-05 + 8.518577510D-09-1.959584701D-12 0.000000000D+00 1.307205723D+05 3.412012040D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8697.499 +-8.054238650D+04-3.390154210D+02 4.708361820D+00-3.962586570D-05 2.497854566D-08 +-5.236612210D-12 5.313861340D-16 0.000000000D+00 1.365022509D+05-3.920429320D+00 +CF-_M Fluoromethylidene Cation ATcT C 2011 HF298=197.86+/-2. kJ + 2 T 7/11 C 1.00F 1.00E 1.00 0.00 0.00 0 31.0096518 197860.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8880.314 + 6.411912900D+04-6.931260060D+02 5.654791250D+00-7.639098090D-04-9.776229760D-10 + 3.516194540D-10-1.412115940D-13 0.000000000D+00 2.630851944D+04-9.220236930D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8880.314 +-6.805422590D+04-8.546526300D+01 4.564072170D+00 5.160372330D-05 9.244223100D-09 +-1.264785073D-13 3.064006820D-17 0.000000000D+00 2.271801745D+04-1.882928760D+00 +FCN_M Cyanogen Fluoride ATcT A 2011 HF298=8.46+/-0.72 kJ + 3 T 6/11 F 1.00C 1.00N 1.00 0.00 0.00 0 45.0158432 8460.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10128.960 + 1.044513794D+03-1.077010995D+02 7.618426550D+00-7.430281700D-02 6.415296890D-04 +-2.317494380D-06 3.155527966D-09 0.000000000D+00 1.049827691D+02-8.812400400D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10128.960 + 3.537688730D+04-6.336406120D+02 6.691227400D+00-3.752887930D-04 2.443161284D-06 +-1.912473779D-09 4.577108670D-13 0.000000000D+00 2.750050830D+03-1.301698000D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10128.960 + 3.946688460D+05-2.297055523D+03 9.023893200D+00-5.223809050D-04 1.192145789D-07 +-1.284360534D-11 5.766865550D-16 0.000000000D+00 1.273185436D+04-2.982409445D+01 +FCN+_M cation ATcT C 2011 HF298=1300.66+/-1.1 kJ + 2 T 7/11 C 1.00N 1.00F 1.00E -1.00 0.00 0 45.0152946 1300660.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10416.596 +-1.208372265D+04-4.314617900D+01 4.427661710D+00 3.523007520D-03-6.191186380D-07 +-1.048121803D-09 4.793441020D-13 0.000000000D+00 1.551684713D+05 1.471893474D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10416.596 + 3.114858712D+05-2.097616790D+03 8.928900890D+00-5.365832380D-04 1.133674562D-07 +-1.258004394D-11 5.688198250D-16 0.000000000D+00 1.668050849D+05-2.804639012D+01 +FNC_M Hf298=301.1 kJ REF=ATcT C 2011 + 3 T 1/14 C 1.00N 1.00F 1.00 0.00 0.00 0 45.0158432 301100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11712.746 + 1.900030324D+03-1.061498607D+02 5.502814300D+00 4.691159210D-03-6.916720220D-05 + 3.075596098D-07-4.321758290D-10 0.000000000D+00 3.518241260D+04 4.178828880D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11712.746 + 9.849758990D+03-9.420493910D+01 4.720842760D+00 2.394224725D-03-2.395080320D-07 +-7.040580710D-10 2.567891481D-13 0.000000000D+00 3.527302890D+04 4.450008910D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11712.746 + 2.898812356D+05-1.801944682D+03 8.232624750D+00-4.647060600D-04 9.856061560D-08 +-1.097883394D-11 4.983098440D-16 0.000000000D+00 4.503269080D+04-1.885330293D+01 +FCO_M (CFO/COF) Jacox,1998a. ATcT C 2011 HF298=-176.305+/-0.5 kJ + 3 T 9/11 F 1.00C 1.00O 1.00 0.00 0.00 0 47.0085032 -176305.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.955 + 8.870300100D+02-5.812226360D+01 5.457900800D+00-1.714626880D-02 8.992771800D-05 +-1.436752346D-07 3.415602100D-11 0.000000000D+00-2.226374332D+04 9.715179210D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.955 + 1.109198915D+04-5.019704440D+01 2.944342300D+00 7.625278370D-03-6.309577250D-06 + 2.476429360D-09-3.580460890D-13 0.000000000D+00-2.204704708D+04 1.105084100D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.955 +-3.339269150D+04-1.096156071D+03 7.602961150D+00-1.438836016D-04 8.658865850D-09 + 1.165600887D-12-3.162424720D-17 0.000000000D+00-1.719920629D+04-1.685233111D+01 +FCO+_M CarbonylFluoride cation HF298=730.1+/-1.5 kJ Ruscic ATcT D 2013 thermal e + 2 T 3/16 F 1.00C 1.00O 1.00E -1.00 0.00 0 47.0079546 730100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9702.759 + 7.409710650D+04-1.025886948D+03 7.823109300D+00-2.911529215D-03 5.434682840D-06 +-3.820060090D-09 9.698407990D-13 0.000000000D+00 9.165998360D+04-2.014088951D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9702.759 + 5.146248310D+05-2.693401126D+03 9.230634040D+00-6.213063520D-04 1.267915639D-07 +-1.369546768D-11 6.062767210D-16 0.000000000D+00 1.020782079D+05-3.197373310D+01 +CFO-_M ATcT C 2011 HF298=-410.14+/-1.66 kJ thermal electron + 2 T 9/11 C 1.00F 1.00O 1.00E 1.00 0.00 0 47.0090518 -410140.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11216.272 +-3.968023100D+04 2.046061854D+02 3.949442110D+00 4.180719900D-03-1.776065835D-06 +-3.858111980D-10 3.583937820D-13 0.000000000D+00-5.197413570D+04 7.097116140D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11216.272 + 1.007364688D+05-1.189122941D+03 7.843208590D+00-3.260278550D-04 7.038539400D-08 +-7.938370170D-12 3.634398060D-16 0.000000000D+00-4.448491770D+04-1.757651847D+01 +CF2_M singlet HF298=-193.36+/-0.57 kJ Ruscic ATcT D 2013 + 3 T 3/14 C 1.00F 2.00 0.00 0.00 0.00 0 50.0075064 -193360.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10350.912 + 6.226730470D+02-3.924504240D+01 4.928684260D+00-9.882211590D-03 4.095842800D-05 +-4.205497550D-09-9.335772330D-11 0.000000000D+00-2.437043967D+04 2.100796290D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10350.912 +-4.655638400D+04 9.979799120D+02-4.163008210D+00 2.943536433D-02-3.767642360D-05 + 2.424389558D-08-6.277809530D-12 0.000000000D+00-2.887715491D+04 4.846633980D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10350.912 +-2.145998402D+05-3.097225409D+02 6.741676740D+00 5.308491080D-04-2.965174588D-07 + 6.617599540D-11-4.419884460D-15 0.000000000D+00-2.413455393D+04-1.154682479D+01 +CF2_M triplet HF298=44.07+/-0.57 kJ Ruscic ATcT D 2013 + 3 T07/15 C 1.00F 2.00 0.00 0.00 0.00 0 50.0075064 44070.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10575.975 + 1.100938217D+03-8.628515680D+01 6.664544030D+00-4.045035830D-02 3.040684427D-04 +-9.980966480D-07 1.277325482D-09 0.000000000D+00 4.294097170D+03-3.191620430D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10575.975 +-5.892559990D+04 9.995878200D+02-2.927873112D+00 2.399984754D-02-2.833434461D-05 + 1.690838263D-08-4.083404220D-12 0.000000000D+00-5.674402760D+02 4.387498110D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10575.975 +-1.369668695D+05-7.261931170D+02 7.539825810D+00-2.159914663D-04 4.784519600D-08 +-5.505229530D-12 2.561234710D-16 0.000000000D+00 6.867021370D+03-1.555633132D+01 +CF2-_M ATcT C 2011 HF298=-216.096+/-0.6 kJ + 2 T 8/11 C 1.00F 2.00E 1.00 0.00 0.00 0 50.0080550 -216096.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10998.768 + 1.318016954D+05-1.608627360D+03 9.970400420D+00-2.819822460D-03 1.143780143D-06 + 6.529817290D-11-1.347942377D-13 0.000000000D+00-1.924036500D+04-2.959018588D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10998.768 +-1.650760138D+05-1.775623179D+02 7.134082660D+00-5.413312200D-05 1.205023980D-08 +-1.389776552D-12 6.469999580D-17 0.000000000D+00-2.760227321D+04-1.092628052D+01 +COF2_M HF298=-606.65+/-0.5 kJ ATcT C + 2 T 5/11 C 1.00O 1.00F 2.00 0.00 0.00 0 66.0069064 -606652.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11133.929 + 5.263282890D+04-4.618453500D+02 2.774035856D+00 1.831951680D-02-2.130201408D-05 + 1.266945266D-08-3.101735943D-12 0.000000000D+00-7.163180400D+04 9.467623410D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11133.929 +-4.075055820D+04-1.973977805D+03 1.140360492D+01-5.436955680D-04 1.175192242D-07 +-1.326511302D-11 6.076499800D-16 0.000000000D+00-6.506734300D+04-4.009671960D+01 +COF2+_M cation HF298=653.82+/-0.6 kJ REF=ATcT C 2011 + 2 T07/11 C 1.00O 1.00F 2.00E -1.00 0.00 0 66.0063578 656820.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11462.597 + 6.680896650D+02 3.664786320D+01 1.995464181D+00 1.630690200D-02-1.425507627D-05 + 5.562745260D-09-6.783866920D-13 0.000000000D+00 7.758580550D+04 1.583106780D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11462.597 +-2.027747084D+04-2.046400887D+03 1.153036106D+01-6.174007650D-04 1.379290536D-07 +-1.599597843D-11 7.494069040D-16 0.000000000D+00 8.734249510D+04-4.070959150D+01 +COF2-_M anion HF298=-611.6+/-2.77 kJ REF=ATcT C 2011 + 2 T07/11 C 1.00O 1.00F 2.00E 1.00 0.00 0 66.0074550 -611600.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12160.727 + 7.123219060D+04-1.009115160D+03 7.115923400D+00 9.830447840D-03-1.262371196D-05 + 7.916152140D-09-2.004089985D-12 0.000000000D+00-7.003142130D+04-1.401006160D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12160.727 +-1.922074734D+05-1.012472584D+03 1.073330767D+01-2.877960285D-04 6.282497910D-08 +-7.147716060D-12 3.296040980D-16 0.000000000D+00-7.147883560D+04-3.321817370D+01 +FCOF_M Ruscic ATcT D 2013 HF298=-40.2+/-2.0 kJ + 3 T 3/14 C 1.00O 1.00F 2.00 0.00 0.00 0 66.0069064 -40200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12542.536 +-3.021900852D+03 1.909234983D+02-2.529221441D-01 3.526244010D-02-3.159058375D-05 +-2.196619019D-07 5.868451790D-10 0.000000000D+00-6.980471340D+03 2.629473235D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12542.536 +-4.588785500D+04 8.459288690D+02-3.014459964D+00 3.587121730D-02-4.694994400D-05 + 3.065949966D-08-8.025088930D-12 0.000000000D+00-1.014619399D+04 4.342129470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12542.536 +-3.514382190D+05-5.900194110D+02 1.040538517D+01-1.506262132D-04 3.119529403D-08 +-3.380728850D-12 1.491944146D-16 0.000000000D+00-5.541195710D+03-3.012251036D+01 +FCOF_M cis Ruscic ATcT D 2013 HF298=-136.7+/-2.1 kJ + 3 T 3/14 C 1.00O 1.00F 2.00 0.00 0.00 0 66.0069064 -136700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12919.382 + 2.599120129D+03-1.571287401D+02 7.586790900D+00-4.388417100D-02 3.722204580D-04 +-1.169174573D-06 1.357751180D-09 0.000000000D+00-1.746588200D+04-6.294820180D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12919.382 + 2.723840206D+04-5.239604900D+02 6.478691940D+00 7.381435300D-03-5.814715220D-06 + 1.697662098D-09-9.169964500D-15 0.000000000D+00-1.557614533D+04-7.221567570D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12919.382 +-2.748480626D+04-1.478705626D+03 1.109557235D+01-4.390578390D-04 9.760994510D-08 +-1.127889510D-11 5.269436810D-16 0.000000000D+00-1.128783582D+04-3.466440100D+01 +CF3-_M anion HF298=-646.7+/-1.8 kJ REF=ATcT C 2011 + 2 T08/11 C 1.00F 3.00E 1.00 0.00 0.00 0 69.0064582 -646700.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12358.034 + 2.248208131D+05-2.833945584D+03 1.490880282D+01-4.128010050D-03 1.032811060D-06 + 6.845085260D-10-3.703096270D-13 0.000000000D+00-6.515084230D+04-6.026157650D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12358.034 +-3.083394938D+05-3.530451190D+02 1.026614305D+01-1.073307672D-04 2.387419967D-08 +-2.751985929D-12 1.280667107D-16 0.000000000D+00-7.975509580D+04-2.935663210D+01 +CF3I_M TrifluoroIodoMethane HF298=-590.5 +/-0.6 kJ REF=ATcT C + 3 T 6/11 C 1.00F 3.00I 1.00 0.00 0.00 0 195.9103796 -590500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 +-4.426623350D+03 3.575913480D+02-6.581133360D+00 1.341052142D-01-6.575273430D-04 + 1.876901249D-06-2.229442681D-09 0.000000000D+00-7.392631590D+04 5.271021060D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 +-2.431598419D+04 4.390787030D+02-4.706958950D-01 3.875527610D-02-5.151787750D-05 + 3.391869370D-08-8.924413170D-12 0.000000000D+00-7.479354270D+04 3.147020460D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 +-4.535665140D+05-7.141793960D+02 1.349347996D+01-1.843820402D-04 3.838972550D-08 +-4.181145490D-12 1.853656527D-16 0.000000000D+00-7.224033870D+04-4.412078840D+01 +CF3O_M Methane Trifluoro Oxyl Radical Burcat G3B3 calc HF298=-150.74 kcal + 3 T07/04 C 1.00F 3.00O 1.00 0.00 0.00 0 85.0053096 -630712.896 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 + 1.119833630D+03-6.530599200D+01 5.651142040D+00-2.832491252D-02 3.144027135D-04 +-9.808183090D-07 1.126003736D-09 0.000000000D+00-7.727565560D+04 2.633298794D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 +-1.931432878D+04 4.890061770D+02-2.294915524D+00 4.229118590D-02-5.423536410D-05 + 3.461268250D-08-8.867349980D-12 0.000000000D+00-7.948836450D+04 3.824584170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 +-4.546314620D+05-1.126450653D+03 1.381215090D+01-3.161690868D-04 6.838910280D-08 +-7.710769090D-12 3.525982860D-16 0.000000000D+00-7.478758330D+04-5.007226300D+01 +CF3O2_M CF3O-O* HF298=-152.316 kcal Burcat G3B3 V(3)=1217. cm-1 Melius + 3 T05/07 C 1.00F 3.00O 2.00 0.00 0.00 0 101.0047096 -637290.144 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 + 1.187385983D+03-1.283845881D+02 8.633675200D+00-6.654885610D-02 6.524010490D-04 +-2.218514873D-06 2.858372979D-09 0.000000000D+00-7.824304090D+04-6.529036650D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 + 2.940070564D+03 2.382747290D+02-1.549800593D+00 5.208792360D-02-7.162366190D-05 + 4.823930910D-08-1.290131616D-11 0.000000000D+00-7.930520290D+04 3.513842530D+01 + 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 +-6.184624130D+05-7.048376540D+02 1.583149166D+01 4.804947840D-05-7.517559830D-08 + 1.336129938D-11-7.579330120D-16 0.000000000D+00-7.914629120D+04-5.706529430D+01 +CH_M METHYLIDYNE IUPAC Task Group on Selected Radicals + 2 IU3/03 C 1.00H 1.00 0.00 0.00 0.00 0 13.01864 595800.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.000 + 0.223590108D+05-0.342452257D+03 0.554012095D+01-0.581298373D-02 0.798678629D-05 +-0.447225508D-08 0.959824993D-12 0.000000000D+00 0.722287398D+05-0.915816739D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.000 + 0.205925350D+07-0.539216675D+04 0.785217657D+01-0.794574549D-03 0.175907549D-06 +-0.196956391D-10 0.499532673D-15 0.000000000D+00 0.106008917D+06-0.315178740D+02 +CH_M excited 4sigma- REF=Kalemos JCP,111,(1999),9536 ATCT A+ + 3 ATcT06 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 667919.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 + 1.101395185D+02-6.709473770D+00 3.682549160D+00-2.516644726D-03 1.897049933D-05 +-7.256612360D-08 1.111907056D-10 0.000000000D+00 7.930897530D+04 1.294793436D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 + 1.408371737D+04-2.142730421D+02 4.741141340D+00-3.324997840D-03 3.965178060D-06 +-1.355484201D-09-6.437590910D-15 0.000000000D+00 8.030167600D+04-4.860751160D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 + 8.414998230D+05-2.569976554D+03 5.769261120D+00-2.803542935D-04 6.252516660D-08 +-3.894089680D-12 1.492740064D-16 0.000000000D+00 9.581294330D+04-1.545024031D+01 +CH_M A2Delta REF=Elke Goos DLR Stuttgart + 3 EG 6/0 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 667917.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 + 1.190305939D+02-7.977351130D+00 3.715281450D+00-2.932435398D-03 2.208779185D-05 +-8.413493600D-08 1.284842885D-10 0.000000000D+00 7.931206870D+04 1.670672811D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 + 1.977493303D+04-3.119584653D+02 5.396938450D+00-5.466623350D-03 7.501960770D-06 +-3.938215980D-09 7.018385740D-13 0.000000000D+00 8.075028390D+04-7.877677210D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 + 8.149401300D+05-2.631658558D+03 5.967570060D+00-3.235059420D-04 8.424589400D-08 +-8.208229180D-12 3.315513180D-16 0.000000000D+00 9.605755040D+04-1.631046404D+01 +CH_M excited B2Sigma- REF=Elke Goos DLR Stuttgart + 3 EG 4/0 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 909011.656 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 +-1.358761232D+02 9.747917750D+00 3.237321000D+00 3.643472660D-03-2.670263143D-05 + 1.009511221D-07-1.525335600D-10 0.000000000D+00 1.082514164D+05 2.541336724D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 +-4.025860640D+03-1.840039187D+01 4.293389880D+00-5.004495570D-03 1.207869171D-05 +-1.014251882D-08 3.099018270D-12 0.000000000D+00 1.082739109D+05-2.055453876D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 + 3.617881760D+05-1.632494540D+03 5.600655430D+00-2.213969141D-04 1.759978560D-07 + 1.664101970D-11 4.681791730D-16 0.000000000D+00 1.181381621D+05-1.396041234D+01 +CH-_M anion HF298=471.085+/-0.729 kJ REF=ATcT A Calc by Burcat G3B3 + 2 T 9/10 C 1.00H 1.00E 1.00 0.00 0.00 0 13.0191886 471085.000 + 298.150 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 9551.969 + 3.531877950D+00 2.407028603D-03-6.780797200D-07 2.715792833D-09-1.541052567D-12 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.549951720D+04 6.423313980D-01 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 9551.969 + 2.884421973D+00 4.002866790D-03-5.334262560D-07 8.695039840D-11-5.245806970D-15 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.565088550D+04 3.938963050D+00 +CHBr_M Bromomethylene B97-1/Aug-VTZ calc. + 3 T 2/04 C 1.00H 1.00BR 1.00 0.00 0.00 0 92.9226400 377857.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 + 7.514312050D+02-4.565677760D+01 5.029514100D+00-1.020666817D-02 3.639146840D-05 + 2.521223246D-08-1.093096214D-10 0.000000000D+00 4.434616700D+04 3.041016857D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 + 1.306380528D+04 2.487765755D+02-1.293417060D+00 2.736069244D-02-4.344382290D-05 + 3.316615100D-08-9.770108760D-12 0.000000000D+00 4.356430850D+04 3.219019170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 + 5.062968000D+05-2.225593644D+03 8.587600540D+00-7.925228960D-04 2.350710520D-07 +-3.102429277D-11 1.507552267D-15 0.000000000D+00 5.713081480D+04-2.335662412D+01 +CHFCLBr_M Ruscic ATcT D 2013 HF298=231.8+/-5.5 kJ + 3 T 3/14 C 1.00H 1.00F 1.00CL 1.00BR 1.00 0 147.3737432 -231800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 +-3.078139945D+03 2.335867571D+02-2.609021728D+00 8.011130490D-02-3.474531710D-04 + 9.031273090D-07-9.515955850D-10 0.000000000D+00-3.026853483D+04 3.846024560D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 +-3.643363480D+04 7.352735520D+02-2.640712136D+00 4.005560640D-02-5.230272820D-05 + 3.497384130D-08-9.412128210D-12 0.000000000D+00-3.278606230D+04 4.476597510D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 + 4.720070710D+05-3.555767190D+03 1.497193829D+01-6.154890240D-04 1.101427902D-07 +-1.052920342D-11 4.163447690D-16 0.000000000D+00-1.052063828D+04-5.716174360D+01 +CHBrCL2_M ATcT C 2011 HF298=-51.48+/-5.4 kJ + 3 T 6/11 C 1.00H 1.00CL 2.00BR 1.00 0.00 0 163.8280400 -51480.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14729.895 +-1.661480269D+03 1.964556610D+02-3.605990530D+00 1.194835977D-01-6.961899200D-04 + 2.270135170D-06-2.949186035D-09 0.000000000D+00-8.507099830D+03 4.031046000D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14729.895 + 1.282173161D+04-3.386571460D+01 2.115414974D+00 3.002316072D-02-4.164510770D-05 + 2.923309403D-08-8.165669720D-12 0.000000000D+00-7.606757690D+03 1.862659300D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14729.895 + 4.720160630D+05-3.210301770D+03 1.470645277D+01-5.064278550D-04 8.547106050D-08 +-7.642136490D-12 2.801844441D-16 0.000000000D+00 9.235037190D+03-5.392632990D+01 +CHBr2_M DIBROMOMETHYL RADICAL B97-1/Aug-VTZ calc + 3 T 2/04 C 1.00H 1.00BR 2.00 0.00 0.00 0 172.8266400 198488.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 + 2.385803135D+03-1.377087092D+02 6.676395640D+00-2.297118169D-02 1.902177549D-04 +-5.343221160D-07 5.746529710D-10 0.000000000D+00 2.280253106D+04-5.870632070D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 + 3.914953500D+04-4.763585730D+02 4.891198670D+00 1.503148083D-02-2.296902751D-05 + 1.742048468D-08-5.127670110D-12 0.000000000D+00 2.476251733D+04 3.061576009D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 + 6.511939100D+05-2.875836539D+03 1.131363791D+01-3.169768440D-04 3.924538460D-08 +-2.015282986D-12 8.975187430D-18 0.000000000D+00 3.886202280D+04-3.502661690D+01 +CHCLBr2_M DiBromoChloroMethane ATcT C 2011 HF298=-2.95+/-5.4 kJ + 3 T 6/11 C 1.00H 1.00CL 1.00BR 2.00 0.00 0 208.2793400 -2950.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15291.236 + 1.974118430D+03-3.886945070D+01 1.701694679D+00 7.092641480D-02-4.563059570D-04 + 1.670493957D-06-2.355013595D-09 0.000000000D+00-1.956578245D+03 1.862723004D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15291.236 + 1.825508875D+04-1.179197985D+02 2.999179225D+00 2.786860469D-02-3.907417930D-05 + 2.767719392D-08-7.783624520D-12 0.000000000D+00-1.460394356D+03 1.526988471D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15291.236 + 4.851348280D+05-3.142169592D+03 1.465740995D+01-4.872517080D-04 8.129543830D-08 +-7.167940520D-12 2.583489048D-16 0.000000000D+00 1.472944931D+04-5.199286110D+01 +CHFBr2_M FC-23 ATcT C 2011 HF298=-179.5+/-5.4 kJ + 3 T 6/11 C 1.00H 1.00F 1.00BR 2.00 0.00 0 191.8250432 -179500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14359.556 +-2.002978078D+03 1.649030340D+02-1.296104600D+00 7.469157750D-02-3.406450940D-04 + 9.354914080D-07-1.045966430D-09 0.000000000D+00-2.381485947D+04 3.271426380D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14359.556 +-3.438132280D+04 6.716664660D+02-1.700138198D+00 3.761142180D-02-4.924513760D-05 + 3.304582110D-08-8.921035380D-12 0.000000000D+00-2.632179407D+04 4.056378530D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14359.556 + 4.890803850D+05-3.483617510D+03 1.492371737D+01-5.976694180D-04 1.064299961D-07 +-1.012212441D-11 3.981253740D-16 0.000000000D+00-4.584780940D+03-5.584169710D+01 + +CHBr3 TRIBROMOETHANE BROMOFORM CHBr3 HF298=47.38+/-1.24 kJ ATcT C 2011 + 3 T 6/11 C 1.00H 1.00BR 3.00 0.00 0.00 0 252.7306400 47380.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 + 6.580801720D+03-3.615139940D+02 9.782555940D+00-1.517859712D-02 3.513908160D-05 + 2.450155340D-07-6.938709800D-10 0.000000000D+00 5.063998630D+03-1.497342947D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 + 2.521132334D+04-2.323352456D+02 4.101757770D+00 2.512008588D-02-3.569968390D-05 + 2.555904520D-08-7.241411570D-12 0.000000000D+00 5.035648880D+03 9.671621560D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 + 5.118487220D+05-3.086762529D+03 1.459907206D+01-4.601182370D-04 7.479364090D-08 +-6.385093100D-12 2.208926097D-16 0.000000000D+00 2.055096442D+04-5.104799790D+01 +CHCL_M radical HF298=320.7+/-8. kJ Burcat G3B3 + 3 T 3/12 C 1.00H 1.00CL 1.00 0.00 0.00 0 48.4713400 320700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10215.800 +-9.884365900D+02 7.001744860D+01 1.996748203D+00 2.961830103D-02-2.375161284D-04 + 9.605779480D-07-1.437484625D-09 0.000000000D+00 3.712037330D+04 1.315821965D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10215.800 +-2.218002462D+05 3.607767490D+03-1.835251821D+01 6.292006690D-02-7.244511760D-05 + 3.941297360D-08-8.148603360D-12 0.000000000D+00 2.051280890D+04 1.278266260D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10215.800 +-8.050103970D+05 1.686894054D+03 5.399910990D+00 5.727277580D-04-8.874218990D-08 + 7.257624490D-12-2.692396956D-16 0.000000000D+00 2.472273310D+04-1.194514118D+00 +CHF2CL_M HF298=-489.8+/-2.0 kJ REF=Ruscic ATcT D 2013 + 3 T 3/14 C 1.00H 1.00F 2.00CL 1.00 0.00 0 86.4681464 -489800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12362.102 +-1.107689187D+03 3.751797050D+01 4.399707510D+00-2.966171034D-02 3.794723820D-04 +-1.455986329D-06 2.073731170D-09 0.000000000D+00-6.056135120D+04 9.622159920D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12362.102 +-8.233927070D+04 1.511359852D+03-8.001372300D+00 5.100878490D-02-6.321116570D-05 + 4.033549310D-08-1.043868909D-11 0.000000000D+00-6.719423740D+04 7.124387940D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12362.102 + 4.805880120D+05-4.091843210D+03 1.538451555D+01-7.854852740D-04 1.487232938D-07 +-1.505733269D-11 6.304591600D-16 0.000000000D+00-3.853469670D+04-6.466717100D+01 +CHCLO_M Formyl Chloride HF298=-43.693 kcal Ruscic ATcT doi.C&F 2015.04.002 + 3 T05/15 C 1.00H 1.00O 1.00CL 1.00 0.00 0 64.4707400 -180573.072 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11008.234 + 6.817153390D+02-5.889083750D+01 5.978575120D+00-3.200590200D-02 2.455583912D-04 +-7.381602420D-07 8.888045530D-10 0.000000000D+00-2.286583755D+04 3.356427040D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11008.234 + 1.369646183D+03 1.531510011D+02 9.741505350D-01 1.762627098D-02-1.858236854D-05 + 1.092655036D-08-2.746338154D-12 0.000000000D+00-2.351582149D+04 2.163491690D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11008.234 + 8.085989600D+05-4.363716210D+03 1.266145327D+01-9.161460410D-04 1.807847247D-07 +-1.901289327D-11 8.240105010D-16 0.000000000D+00 2.009300882D+03-5.108879190D+01 +COHCL2_M Radical *CCl2OH Hf298=-19.970+/-2 kcal REF=Burcat G3B3 + 3 T 9/10 C 1.00H 1.00O 1.00CL 2.00 0.00 0 99.9234400 -83554.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 +-4.100730480D+03 2.284279686D+02 1.214341236D-01 5.605275290D-03 3.570329040D-04 +-1.759300868D-06 2.671825049D-09 0.000000000D+00-1.257371319D+04 3.044872304D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 + 2.693186149D+04-7.264984820D+02 7.897398660D+00 1.191670618D-02-1.596553952D-05 + 1.068646355D-08-2.796308385D-12 0.000000000D+00-8.582625000D+03-1.258996474D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 + 6.448977290D+05-2.893833895D+03 1.335069606D+01-3.446046490D-05-3.498735690D-08 + 7.286404130D-12-4.446302050D-16 0.000000000D+00 4.329486910D+03-4.527171080D+01 +CHCL3_M Chloroform HF298=-103.259+/-0.77 kJ ATcT A Vib=Shimanouchi + 3 T 5/09 C 1.00H 1.00CL 3.00 0.00 0.00 0 119.3767400 -103259.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 +-5.684253820D+03 4.307290770D+02-8.257794810D+00 1.561049595D-01-8.501020650D-04 + 2.572499579D-06-3.136013219D-09 0.000000000D+00-1.547029576D+04 5.873051050D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 + 1.042601184D+04 3.200854550D+01 1.153355127D+00 3.260473420D-02-4.497905750D-05 + 3.139553324D-08-8.729967630D-12 0.000000000D+00-1.402012120D+04 2.119797609D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 + 4.523152650D+05-3.269086980D+03 1.474207764D+01-5.184716150D-04 8.778562670D-08 +-7.878002170D-12 2.900651426D-16 0.000000000D+00 3.280328720D+03-5.687472090D+01 +CCL3OH_M TriChloroMethanol Bozzelli JPC 105 (2001), 4504 B3LYP/6-31G*scaled 0.9806 + 3 T12/01 C 1.00CL 3.00O 1.00H 1.00 0.00 0 135.3761400 -275976.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 +-6.993082140D+03 4.753930400D+02-7.867576780D+00 1.188917071D-01-2.498623030D-04 +-1.144350197D-07 8.929688680D-10 0.000000000D+00-3.683778140D+04 6.024377830D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 + 2.382235792D+04-7.875438460D+02 9.256461720D+00 1.801009742D-02-2.548040111D-05 + 1.779508323D-08-4.865525640D-12 0.000000000D+00-3.199322160D+04-2.071909966D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 + 5.641007770D+05-3.012085120D+03 1.653325051D+01-1.241672602D-04-1.352505034D-08 + 4.745902860D-12-3.256057370D-16 0.000000000D+00-1.931042730D+04-6.282513880D+01 +CHD2NO2_M Nitromethane D2 Burcat JPCRD 28 (1999),63-130 + 3 T04/98 C 1.00H 1.00D 2.00O 2.00N 1.00 0 63.0523840 -57716.356 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 + 1.609048734D+03-1.211643330D+02 8.431736150D+00-5.920478800D-02 4.203125740D-04 +-1.165426995D-06 1.354292542D-09 0.000000000D+00-8.170857810D+03-7.032763790D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 +-7.528646850D+04 1.753843762D+03-1.132899910D+01 6.289527190D-02-6.916667780D-05 + 4.086301090D-08-1.013198071D-11 0.000000000D+00-1.606949232D+04 8.877829900D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 + 1.293957455D+06-9.111404110D+03 2.433592688D+01-2.091682784D-03 4.263218870D-07 +-4.596403410D-11 2.027170359D-15 0.000000000D+00 4.218555190D+04-1.264736298D+02 +CHF_M singlet Hf298=148.614+/- 0.45 kJ ATcT C 2011 + 3 T 7/11 C 1.00H 1.00F 1.00 0.00 0.00 0 32.0170432 148614.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.216 +-2.388245737D+02 1.583199098D+01 3.586009490D+00 5.413881040D-03-3.669297480D-05 + 1.173561292D-07-1.221542760D-10 0.000000000D+00 1.662216838D+04 5.699509700D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.216 +-7.560406160D+04 1.254235910D+03-3.684531140D+00 2.040469455D-02-2.128935456D-05 + 1.200000038D-08-2.658353320D-12 0.000000000D+00 1.083159546D+04 4.639801170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.216 + 3.120426254D+06-5.599325120D+03 4.317159700D+00 6.184072720D-03-2.428077460D-06 + 3.779435180D-10-2.111183803D-14 0.000000000D+00 5.656994180D+04-6.126564450D+00 +CHF_M triplet HF298=210.51+/-0.51 kJ ATcT C 2011 + 3 T 2/12 C 1.00H 1.00F 1.00 0.00 0.00 0 32.0170432 210510.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.190 +-1.760572385D+02 1.168570744D+01 3.695584960D+00 3.913602330D-03-2.518124428D-05 + 6.859329530D-08-2.865350695D-11 0.000000000D+00 2.407708953D+04 6.223161060D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.190 +-7.697983530D+04 1.369258388D+03-5.072313980D+00 2.661956427D-02-3.265723040D-05 + 2.123447628D-08-5.623755020D-12 0.000000000D+00 1.783708586D+04 5.423149410D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.190 + 7.821716630D+05-3.272131110D+03 8.705406210D+00-4.985204020D-04 8.320684180D-08 +-7.382974020D-12 2.694350892D-16 0.000000000D+00 4.381132310D+04-2.873095934D+01 +CHF+_M HF298=1123.37+/-2. kJ ATcT C 2011 + 2 T 8/11 C 1.00H 1.00F 1.00E -1.00 0.00 0 32.0164946 1123370.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.526 +-3.641589540D+04 6.931255250D+02-5.303274250D-01 1.198116772D-02-1.054967496D-05 + 5.360975690D-09-1.207531446D-12 0.000000000D+00 1.307470696D+05 2.924793024D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.526 + 9.075546190D+05-3.850082390D+03 9.291090420D+00-7.719999660D-04 1.495818811D-07 +-1.548769468D-11 6.622899550D-16 0.000000000D+00 1.571656327D+05-3.377359810D+01 +CHF-_M HF298=90.275+/-0.62 kJ ATcT C 2011 + 2 T 8/11 C 1.00H 1.00F 1.00E 1.00 0.00 0 32.0175918 90275.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10178.595 + 4.042075300D+04-3.394828130D+02 4.228292410D+00 3.291363720D-03-8.743704770D-07 +-5.544162510D-10 2.808632401D-13 0.000000000D+00 1.152906489D+04 2.015980360D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10178.595 + 4.458608060D+05-2.566237046D+03 8.703531490D+00-6.274227690D-04 1.306293999D-07 +-1.433377650D-11 6.424952280D-16 0.000000000D+00 2.438655598D+04-2.761559597D+01 +HFCO_M HF298=-382.529+/-0.47 kJ REF=ATcT C 2011 + 3 T07/11 C 1.00O 1.00F 1.00H 1.00 0.00 0 48.0164432 -382529.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10414.478 + 4.054574320D+02-2.412927562D+01 4.508681800D+00-3.952767460D-03-3.386127300D-06 + 1.579079545D-07-3.030363176D-10 0.000000000D+00-4.717804080D+04 4.433643050D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10414.478 +-6.092322340D+04 1.227419882D+03-5.418906640D+00 3.136502738D-02-3.428754930D-05 + 2.024551328D-08-5.000621200D-12 0.000000000D+00-5.271823250D+04 5.632664960D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10414.478 + 9.433390960D+05-5.017977630D+03 1.296563849D+01-9.938114900D-04 1.917079504D-07 +-1.977978738D-11 8.435539980D-16 0.000000000D+00-1.820447369D+04-5.578861370D+01 +HFCO+_M Hf298=819.23+/- 1.25 kJ ATcT C 2011 + 2 T12/11 C 1.00H 1.00F 1.00O 1.00E -1.00 0 48.0158946 819230.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.468 +-3.452969230D+04 9.912718880D+02-4.422728390D+00 3.004762101D-02-3.262398220D-05 + 1.875888242D-08-4.467892720D-12 0.000000000D+00 9.300286210D+04 5.118538420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.468 + 7.715241630D+05-4.456239620D+03 1.269053540D+01-9.196360750D-04 1.805577488D-07 +-1.891660194D-11 8.172980420D-16 0.000000000D+00 1.226752182D+05-5.236626270D+01 +CHF3_M (Fluoroform) HFC-23 Zachariah et al JPC 100,(1996),8737-8747 + 3 T 9/99 C 1.00H 1.00F 3.00 0.00 0.00 0 70.0138496 -693288.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 + 2.781427219D+03-2.074532012D+02 1.009808924D+01-8.806661390D-02 6.270927690D-04 +-1.923551051D-06 2.344530683D-09 0.000000000D+00-8.412581620D+04-1.624699281D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 +-1.103628694D+05 2.073514977D+03-1.204129301D+01 5.980585600D-02-7.277909800D-05 + 4.562034710D-08-1.162038288D-11 0.000000000D+00-9.407695380D+04 9.115929790D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 + 4.790004360D+05-4.432805500D+03 1.563268669D+01-8.839799960D-04 1.704968517D-07 +-1.756449915D-11 7.473254250D-16 0.000000000D+00-6.110386240D+04-6.969502710D+01 +CHI2_M DiIodoMethyl Radical HF298=290.4 kJ Marshall et al JPC A 109,(2005),6371 + 3 T 8/08 C 1.00I 2.00H 1.00 0.00 0.00 0 266.8275800 290400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 + 1.300004992D+03-7.394506330D+01 4.967169750D+00 7.713937900D-03 8.064688980D-06 +-3.305195180D-08 2.406666020D-11 0.000000000D+00 3.351258250D+04 4.313086670D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 + 2.829736768D+04-4.039833140D+02 5.876109660D+00 1.158648326D-02-1.790142802D-05 + 1.390380051D-08-4.179049910D-12 0.000000000D+00 3.518924620D+04-2.184593456D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 + 6.763835620D+05-2.827144713D+03 1.137763698D+01-3.663733580D-04 5.354102890D-08 +-3.920071010D-12 1.061236778D-16 0.000000000D+00 4.970694860D+04-3.572042620D+01 +HCN+_M Hydrocyanide ion. Hf298=:ATcT A 2005 Vib=Jacox,1998 p145. and G3B3 + 2 T 1/09 H 1.00C 1.00N 1.00E -1.00 0.00 0 27.0248314 1448748.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9497.094 + 5.527991470D+04-8.476939180D+02 7.460596600D+00-4.458575740D-03 8.147591220D-06 +-5.551372320D-09 1.386905210D-12 0.000000000D+00 1.771706940D+05-1.877885469D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9497.094 + 9.961980900D+05-3.942676580D+03 9.740653770D+00-7.233354450D-04 1.348183170D-07 +-1.348677385D-11 5.596217590D-16 0.000000000D+00 1.969070397D+05-3.838168450D+01 +HCN-_M anion HF298=123.31+/-0.1 kJ Ruscic ATcT C 2011 thermal electron + 2 T 1/16 C 1.00H 1.00N 1.00E 1.00 0.00 0 27.0259286 123310.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10045.593 +-1.186170521D+05 1.585653287D+03-4.361743310D+00 2.010424180D-02-1.748080226D-05 + 7.697315750D-09-1.366579131D-12 0.000000000D+00 5.945201800D+03 5.139137190D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10045.593 + 2.252700705D+05-2.278849259D+03 8.619024170D+00-6.268485870D-04 1.354612250D-07 +-1.528886026D-11 7.003403990D-16 0.000000000D+00 2.615151193D+04-2.781714518D+01 +HNC+_M Hydrogen Isocyanic ion. Hf298=1359.050+/-1.31 ATcT C 2011 + 2 T 8/11 H 1.00C 1.00N 1.00E -1.00 0.00 0 27.0248314 1359050.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9584.011 + 9.226960480D+04-1.483972570D+03 1.127459622D+01-1.386057983D-02 1.878673511D-05 +-1.150311308D-08 2.733366743D-12 0.000000000D+00 1.693297647D+05-4.019535690D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9584.011 + 1.555511436D+06-5.194670960D+03 1.050595753D+01-9.816209580D-04 1.630415407D-07 +-8.869838820D-12-4.656249720D-17 0.000000000D+00 1.946357819D+05-4.458003960D+01 +HOCN_M Cyanic Acid Trans Melius,Jacox Webbook,Schuurman et al JCP,120,2004 + 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 -15455.889 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 + 1.961914662D+03-1.613686633D+02 9.227070990D+00-8.318478400D-02 6.545004010D-04 +-2.235770036D-06 2.940614903D-09 0.000000000D+00-2.724934006D+03-1.438754951D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 +-5.532393740D+03 1.264120910D+02 1.878065519D+00 1.541181271D-02-1.777986514D-05 + 1.165773522D-08-3.179761150D-12 0.000000000D+00-3.707111030D+03 1.480570184D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 + 1.205667490D+06-4.876842550D+03 1.229576830D+01-5.951316410D-04 8.542749480D-08 +-6.189772820D-12 1.675264541D-16 0.000000000D+00 2.597601489D+04-5.138760340D+01 +HNCO+_M Isocianic acid cation Hf298=1006.58+/-0.54 kJ ATcT C 2011 + 2 T 8/11 H 1.00N 1.00C 1.00O 1.00E -1.00 0 43.0242314 1006580.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11406.206 + 6.657140310D+04-9.397741980D+02 7.584934390D+00 1.926064960D-03-1.697086717D-07 +-2.065937268D-10 3.268281720D-14 0.000000000D+00 1.242956298D+05-1.839024299D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11406.206 + 1.113506882D+06-4.614872060D+03 1.238919260D+01-7.025200640D-04 1.193580185D-07 +-1.090247454D-11 4.140521190D-16 0.000000000D+00 1.471004516D+05-5.230162470D+01 +HCNO_M Fulminic acid Melius C17B; Shuurman et al JCP 120,2004,11586 + 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 167702.591 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 + 5.954942020D+03-4.187405510D+02 1.506575432D+01-1.568997402D-01 1.056041329D-03 +-3.120082020D-06 3.545056030D-09 0.000000000D+00 2.022790498D+04-3.971800670D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 + 1.164694391D+05-1.778297691D+03 1.122771253D+01-3.499457980D-03 3.867834190D-06 +-1.057904079D-09-1.592961144D-13 0.000000000D+00 2.746852550D+04-4.133509580D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 + 1.171114304D+06-4.883024740D+03 1.307728743D+01-7.684185120D-04 1.317316806D-07 +-1.208947616D-11 4.596084900D-16 0.000000000D+00 4.770673310D+04-5.794044320D+01 +HCNO+_M Fulminic acid cation ATcT C 2011 HF298=1218.89+/-1.53 kJ + 2 T 8/11 H 1.00C 1.00N 1.00O 1.00E -1.00 0 43.0242314 1218890.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10833.641 + 1.349415589D+05-2.075917116D+03 1.323704885D+01-9.095944370D-03 1.240620854D-05 +-7.544433390D-09 1.762114237D-12 0.000000000D+00 1.552403997D+05-5.147323550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10833.641 + 1.100739564D+06-4.687710260D+03 1.309218822D+01-8.157571950D-04 1.485047137D-07 +-1.453818790D-11 5.914435820D-16 0.000000000D+00 1.728083247D+05-5.682238750D+01 +HONC_M Melius C27; Schuurman et al JCP 120,2004,11586 HF0=56.34+/-2 kcal + 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 234164.357 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 +-5.214816480D+03 3.888663820D+02-6.971917160D+00 1.400626138D-01-7.718480190D-04 + 2.188172439D-06-2.495095853D-09 0.000000000D+00 2.544911695D+04 4.899032910D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 +-4.140280250D+04 5.401604210D+02 1.668130216D+00 1.293228262D-02-1.189730838D-05 + 6.491083230D-09-1.551640891D-12 0.000000000D+00 2.396772082D+04 1.856418772D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 + 1.276922819D+06-4.953104950D+03 1.235418185D+01-6.222012990D-04 9.238899160D-08 +-7.097164570D-12 2.141612786D-16 0.000000000D+00 5.664097790D+04-5.074881280D+01 +HNCN_M Cyanamide Radical HN*-CN HF298=75.487+/-2 kcal Burcat G3B3 + 3 T03/10 C 1.00H 1.00N 2.00 0.00 0.00 0 41.0321200 315837.608 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 + 1.099236386D+03-1.099297196D+02 8.112428760D+00-7.289213550D-02 6.197132250D-04 +-2.210508194D-06 2.993307185D-09 0.000000000D+00 3.693247330D+04-8.990124530D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 +-2.598951387D+04 3.906133960D+02 7.724456860D-01 1.742656930D-02-1.843229916D-05 + 1.074903090D-08-2.625025396D-12 0.000000000D+00 3.481157390D+04 2.203773128D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 + 1.013493312D+06-4.450596200D+03 1.222784433D+01-6.285420960D-04 1.015775084D-07 +-8.741044490D-12 3.094099414D-16 0.000000000D+00 6.285152210D+04-4.969706400D+01 +CHN2_M cyc(-CH-N=N-) diazirinyl radical Burcat G3B3 calc. + 3 T01/07 C 1.00H 1.00N 2.00 0.00 0.00 0 41.0321200 556179.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 + 4.857392900D+02-2.887415590D+01 4.610677500D+00-4.859863110D-03-1.420680792D-06 + 1.679358710D-07-3.043112121D-10 0.000000000D+00 6.572483050D+04 3.382933590D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 +-5.608806820D+04 1.310507365D+03-7.205803050D+00 4.070052980D-02-5.069921390D-05 + 3.293700170D-08-8.703821400D-12 0.000000000D+00 5.996407140D+04 6.409537880D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 + 6.726578500D+05-4.032963540D+03 1.222273561D+01-6.916430000D-04 1.236961359D-07 +-1.184008131D-11 4.694526290D-16 0.000000000D+00 8.842713670D+04-5.030371730D+01 +CHON3_M Formil Azide Hf298=39.098+/- 2. kcal Burcat G3B3 + 3 T 1/13 C 1.00H 1.00O 1.00N 3.00 0.00 0 71.0382600 163586.032 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14221.326 + 1.654249593D+03-6.079058380D+01 3.756598880D+00 2.557510100D-02-1.297732481D-04 + 5.409783150D-07-8.022736200D-10 0.000000000D+00 1.822218489D+04 8.147564230D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14221.326 +-2.872554455D+04 6.624862580D+02-1.994603303D+00 3.614874800D-02-3.843154640D-05 + 2.236840914D-08-5.526988590D-12 0.000000000D+00 1.508977747D+04 3.897859310D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14221.326 + 1.188581834D+06-7.149998940D+03 2.042695103D+01-1.544971998D-03 3.085747040D-07 +-3.279078290D-11 1.433732575D-15 0.000000000D+00 5.828036820D+04-9.869922820D+01 +CH(NO2)3_M TriNitroMethane HF298=-3.2 kcal REF=Carpenter et al JCED 15,1970,535 + 3 T09/10 C 1.00H 1.00N 3.00O 6.00 0.00 0 151.0352600 -13388.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 + 2.148977285D+03-9.137927450D+01 7.352261830D+00-2.545027315D-02 5.963399140D-04 +-2.269425478D-06 3.095196473D-09 0.000000000D+00-4.369672900D+03 5.281888230D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 + 2.617116609D+04-2.098184914D+02 1.763326869D+00 7.111266390D-02-8.750729710D-05 + 5.520116070D-08-1.426336990D-11 0.000000000D+00-3.342757810D+03 2.401105707D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 + 7.354839760D+05-9.097569690D+03 3.780481590D+01-4.125314000D-03 9.017229770D-07 +-1.008560704D-10 4.554129220D-15 0.000000000D+00 4.184071120D+04-1.875873313D+02 +CHO_M Formyl Radical IUPAC Task Group on Selected Radicals Marenich and Boggs + 3 T05/03 C 1.00H 1.00O 1.00 0.00 0.00 0 29.0180400 42300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 + 1.909054361D+02-6.505083940D+00 4.007960170D+00 1.976299520D-03-2.595595158D-05 + 1.244398772D-07-1.867688014D-10 0.000000000D+00 3.911446940D+03 3.943182620D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 +-9.217964230D+02 2.491028603D+01 4.021945390D+00-2.474162328D-03 1.235893571D-05 +-1.190013708D-08 3.838988660D-12 0.000000000D+00 3.765811090D+03 4.423377420D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 + 2.077147739D+06-8.433987270D+03 1.602453231D+01-5.394244960D-03 1.859525520D-06 +-2.779868187D-10 1.457229515D-14 0.000000000D+00 5.509247840D+04-8.065557680D+01 +HCO+_M Formyl ion. HF298=933.908 kJ REF=ATcT A 2005 + 2 g 1/01 H 1.00C 1.00O 1.00E -1.00 0.00 0 29.0174914 833908.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 + 1.573433022D+05-1.867680927D+03 1.099230062D+01-1.211624702D-02 1.659073812D-05 +-1.016580297D-08 2.391199744D-12 0.000000000D+00 1.085980898D+05-4.078231090D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 + 1.219050210D+06-4.714267950D+03 1.021189823D+01-8.854385260D-04 1.667373773D-07 +-1.683240898D-11 7.039822370D-16 0.000000000D+00 1.279038448D+05-4.351139010D+01 +HCO-_M Formyl anion. Hf298=5.958+/-0.54 KJ REF=ATcT A 2005 Sruct Burcat G3B3 + 2 T 5/09 H 1.00C 1.00O 1.00E 1.00 0.00 0 29.0185886 5958.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10036.402 +-1.020427619D+05 1.686411975D+03-6.438814510D+00 2.835927819D-02-2.995214043D-05 + 1.628088977D-08-3.634276760D-12 0.000000000D+00-8.340751600D+03 6.123617650D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10036.402 + 1.108499162D+04-1.608348336D+03 8.164682590D+00-4.570174600D-04 9.971624880D-08 +-1.133456169D-11 5.219864680D-16 0.000000000D+00 7.665235590D+03-2.456699506D+01 +COH_M Hydroxymethylidyne Marenich and Boggs J Phys Chem 107,(2003), 2343. + 3 IU5/03 C 1.00H 1.00O 1.00 0.00 0.00 0 29.0180400 218100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 + 3.062880214D+02-1.793030382D+01 4.404994500D+00-4.527761360D-03 2.797354914D-05 +-9.696426910D-08 1.700598213D-10 0.000000000D+00 2.508761419D+04 2.539192538D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 +-8.779943920D+04 1.503614051D+03-5.681166170D+00 2.802324360D-02-3.470435850D-05 + 2.304561932D-08-6.241249840D-12 0.000000000D+00 1.808209311D+04 5.697912420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 +-8.260392390D+05 9.576632540D+02 4.745620470D+00 9.307377250D-04 8.317790510D-08 +-3.542987150D-11 2.172782669D-15 0.000000000D+00 1.716034642D+04-1.300718689D-01 +COH-_M Isoformyl anion Ruscic ATcT D 2013 HF298=47.2+/-2.7 kJ + 2 T 4/14 C 1.00O 1.00H 1.00E 1.00 0.00 0 29.0185886 47200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12136.426 +-5.764195010D+04 3.246195700D+02 5.029673930D+00-2.655502711D-04 4.516058190D-06 +-4.431982900D-09 1.363715390D-12 0.000000000D+00 2.114360536D+03 7.828783150D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12136.426 + 2.863117950D+05-1.543797781D+03 8.061576530D+00-4.013582150D-04 8.522133110D-08 +-9.492150080D-12 4.304254250D-16 0.000000000D+00 1.304486541D+04-2.063931934D+01 +CHOS_M O=CH_S* radical HF298=6.482+/-2 kcal REF=Burcat G3B3 + 3 T 4/14 C 1.00H 1.00O 1.00S 1.00 0.00 0 61.0840400 27120.688 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11624.749 +-1.745896076D+03 1.576453886D+02-1.261490823D+00 7.840221140D-02-5.082851400D-04 + 1.718756324D-06-2.251577258D-09 0.000000000D+00 1.396106096D+03 2.843060436D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11624.749 +-3.037572636D+04 6.173142930D+02-7.860451450D-01 2.118825146D-02-2.245895324D-05 + 1.304338846D-08-3.200037310D-12 0.000000000D+00-8.904721980D+02 3.322749910D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11624.749 + 8.328442610D+05-4.325721780D+03 1.259049983D+01-8.781229890D-04 1.710818310D-07 +-1.780323685D-11 7.648600250D-16 0.000000000D+00 2.685646602D+04-4.938093920D+01 +HOCO_M trans Hydroxyformil Rad. Hf298=-184.76+/-0.067 kJ RUSCIC ATcT D 2013 + 3 T 1/14 C 1.00H 1.00O 2.00 0.00 0.00 0 45.0174400 -184760.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10909.023 + 2.425133195D+03-1.686271066D+02 8.583635870D+00-6.069559360D-02 3.923886070D-04 +-1.075136469D-06 1.139473346D-09 0.000000000D+00-2.299331607D+04-1.129290030D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10909.023 +-1.197156579D+04 3.268008380D+02 5.283412000D-02 1.979892527D-02-2.159406653D-05 + 1.261245255D-08-3.032096238D-12 0.000000000D+00-2.485198950D+04 2.594026382D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10909.023 + 9.196997850D+05-4.136188840D+03 1.168584295D+01-3.476902750D-04 3.145302732D-08 +-1.312157544D-13-1.069466125D-16 0.000000000D+00 6.874628810D+02-4.563481530D+01 +HOCO_M cis Hydroxyformil Rad. Hf298=-176.38+/-0.84 kJ RUSCIC ATcT D 2013 + 3 T 1/14 C 1.00H 1.00O 2.00 0.00 0.00 0 45.0174400 -176380.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10843.001 + 2.261582290D+03-1.536286040D+02 8.054859610D+00-5.165225140D-02 3.156157022D-04 +-7.824499670D-07 7.226867620D-10 0.000000000D+00-2.202154250D+04-9.269325490D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10843.001 +-1.029164458D+04 3.129146336D+02 8.664726500D-02 1.937454359D-02-2.062964679D-05 + 1.187811185D-08-2.840007459D-12 0.000000000D+00-2.375773945D+04 2.581614371D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10843.001 + 9.676791260D+05-4.464654880D+03 1.218180261D+01-5.986789000D-04 9.359696720D-08 +-7.733594380D-12 2.600786158D-16 0.000000000D+00 3.609628170D+03-4.915933140D+01 +HOCO+_M Hydroxyformil radical cation HF298=604.166+/-0.472 kJ REF=ATcT C 2011 + 2 T10/11 H 1.00C 1.00O 2.00E -1.00 0.00 0 45.0168914 604166.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11030.732 + 1.282601855D+05-1.458068730D+03 8.863370740D+00-3.859623340D-04 1.311676708D-06 +-2.610116797D-10-1.438894812D-13 0.000000000D+00 7.876526410D+04-2.572363378D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11030.732 + 1.405621988D+06-5.450919090D+03 1.278033350D+01-8.026483060D-04 1.334362217D-07 +-1.188785934D-11 4.389843650D-16 0.000000000D+00 1.042172395D+05-5.524854060D+01 +HOCO-_M cis Hydroxyformil radical anion Hf298=-329.5+/-1.2 kJ RUSCIC ATcT D 2013 + 3 T 1/14 C 1.00H 1.00O 2.00E 1.00 0.00 0 45.0179886 -329500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11100.585 + 2.269754091D+03-1.558783137D+02 8.168727130D+00-5.380522010D-02 3.300444570D-04 +-7.838929780D-07 6.715441880D-10 0.000000000D+00-4.046315110D+04-1.010252681D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11100.585 + 2.714631957D+04-2.135008064D+02 2.366383755D+00 1.726385902D-02-2.108747764D-05 + 1.363271909D-08-3.582256090D-12 0.000000000D+00-3.963382930D+04 1.161511271D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11100.585 + 7.990034780D+05-3.796836470D+03 1.182233173D+01-4.842545440D-04 7.196765930D-08 +-5.501985450D-12 1.637747463D-16 0.000000000D+00-1.905113462D+04-4.608280930D+01 +HCOO_M Formyloxy Radical ATcT C 2011 HF298=-125.059+/-0.6 kJ + 3 T 7/11 C 1.00H 1.00O 2.00 0.00 0.00 0 45.0174400 -125059.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11258.453 + 2.133902656D+02 7.659795290D+01-9.880304650D-01 1.039865862D-01-8.380944020D-04 + 3.125570622D-06-4.366635160D-09 0.000000000D+00-1.654000830D+04 2.376139585D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11258.453 +-5.051386390D+04 9.714501770D+02-2.268965435D+00 1.994273232D-02-1.716084206D-05 + 8.387433880D-09-1.791982314D-12 0.000000000D+00-2.081942442D+04 4.134501710D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11258.453 + 1.713042625D+06-6.730520770D+03 1.364346970D+01-5.976118570D-04-1.058234377D-08 + 1.245014980D-11-9.347949210D-16 0.000000000D+00 2.452398266D+04-6.108526970D+01 +CHO2-_M Formyloxy anion HF298=-472.050+/-0.75 kJ REF=ATcT C 2011 + 2 T01/07 C 1.00H 1.00O 2.00E 1.00 0.00 0 45.0179886 -472050.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10267.141 +-1.147694210D+05 1.886118632D+03-7.967583500D+00 3.343681380D-02-3.135294455D-05 + 1.544998895D-08-3.190026010D-12 0.000000000D+00-6.676817500D+04 7.173704030D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10267.141 + 6.080662520D+05-4.671456780D+03 1.317923721D+01-1.193809581D-03 2.523034584D-07 +-2.800974130D-11 1.267074904D-15 0.000000000D+00-3.188256380D+04-5.734667070D+01 +HCOO_M Dioxymethylene equil HF298=329.9+/-5.9 kJ Ruscic ATcT D 2013 + 3 T11/14 H 1.00C 1.00O 2.00 0.00 0.00 0 45.0174400 329900.000 + 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 11641.011 + 4.328935310D+00-1.255756565D-02 1.345260676D-04-2.581275628D-07-5.006108170D-11 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.827162130D+04 6.469258910D+00 + 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 11641.011 + 2.598668710D+00 1.524993383D-02-1.677370304D-05 9.939255810D-09-2.421715888D-12 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.835471500D+04 1.236735543D+01 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 11641.011 + 6.148813690D+00 3.548240320D-03-1.306282684D-06 2.146997859D-10-1.303169397D-14 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.744901220D+04-5.548846360D+00 +HC(OO)_M cyclo radical HF298=212.75+/-1.97 kJ REF=ATcT C 2011 + 3 T 9/11 H 1.00C 1.00O 2.00 0.00 0.00 0 45.0174400 212750.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10465.174 + 5.025128300D+02-3.143572942D+01 4.725109720D+00-7.117431770D-03 1.996901072D-05 + 7.807018410D-08-1.900685236D-10 0.000000000D+00 2.443386656D+04 3.411343800D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10465.174 +-9.932130750D+04 1.898322093D+03-9.910577680D+00 4.549831700D-02-5.450056240D-05 + 3.406083650D-08-8.692433110D-12 0.000000000D+00 1.578968177D+04 8.036790140D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10465.174 + 6.658130910D+05-4.148302420D+03 1.237950893D+01-7.732504720D-04 1.447171576D-07 +-1.450753211D-11 6.023313460D-16 0.000000000D+00 4.773425140D+04-5.113650250D+01 +HCO3-_M gas HOC(O)O*- HF298=-737.57+/-8. kJ Burcat G3B3 thermal Electron conv + 2 T 1/12 C 1.00O 3.00H 1.00E 1.00 0.00 0 61.0173886 -737570.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11732.382 + 9.877353460D+04-9.166152240D+02 3.795157130D+00 2.165972218D-02-2.533992764D-05 + 1.526695564D-08-3.723043040D-12 0.000000000D+00-8.505375250D+04 2.449864671D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11732.382 + 7.627536730D+05-4.503175910D+03 1.501356921D+01-4.943637550D-04 6.654293140D-08 +-4.404350980D-12 1.007513683D-16 0.000000000D+00-6.515167020D+04-6.468823320D+01 +CHO3_M formylperoxy O=C(H)OO* HF298=-26.045+/-2. kcal Burcat B3G3 + 3 T 4/15 C 1.00H 1.00O 3.00 0.00 0.00 0 61.0168400 -108972.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12975.204 + 1.803877910D+03-1.078118381D+02 6.110825670D+00-1.789481481D-02 1.823113911D-04 +-6.182997880D-07 8.510892630D-10 0.000000000D+00-1.429722152D+04-6.251731530D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12975.204 +-6.742349490D+04 1.268206352D+03-5.393142190D+00 4.083477060D-02-4.768189910D-05 + 2.946727692D-08-7.511215410D-12 0.000000000D+00-2.039857855D+04 5.781125840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12975.204 + 7.907190570D+05-5.033884770D+03 1.598950052D+01-1.004639717D-03 1.940522004D-07 +-2.002743962D-11 8.537992970D-16 0.000000000D+00 1.344069148D+04-6.991530570D+01 +CHP_M Methinophosphide Hf298=216.363+/-8. kJ REF=Burcat G3B3 + 3 T 5/14 C 1.00H 1.00P 1.00 0.00 0.00 0 43.9924010 216363.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9220.858 + 6.267866000D+02-3.471081460D+01 4.142535360D+00-3.203944490D-03-3.120820239D-05 + 3.478304870D-07-6.795359590D-10 0.000000000D+00 2.503434142D+04 2.669530475D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9220.858 + 1.339559970D+04 7.451950230D+01 3.375051740D-01 1.805221555D-02-2.495180126D-05 + 1.768762740D-08-4.965273260D-12 0.000000000D+00 2.492753232D+04 1.976974239D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9220.858 + 7.436201630D+05-3.008299308D+03 8.745374680D+00-2.533357465D-04 2.046981787D-08 + 4.759487920D-13-1.168521027D-16 0.000000000D+00 4.280268720D+04-3.055362530D+01 +HCS_M Radical G3B3 HF298=67.512+/-2 kcal Burcat G3B3 + 3 T03/10 C 1.00H 1.00S 1.00 0.00 0.00 0 45.0846400 282470.208 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 +-1.270675804D+02 1.077512361D+01 3.637891020D+00 6.096656000D-03-5.297332820D-05 + 2.130602770D-07-2.529891432D-10 0.000000000D+00 3.272403900D+04 6.859369700D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 +-2.899951780D+04 7.223108820D+02-2.239120526D+00 2.249269268D-02-3.048685842D-05 + 2.148161887D-08-6.047177000D-12 0.000000000D+00 2.965807931D+04 3.787757810D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 + 7.175637340D+05-2.916139914D+03 8.418295920D+00-3.760836830D-04 5.469570420D-08 +-3.970413250D-12 1.055966752D-16 0.000000000D+00 5.029656480D+04-2.575837406D+01 +CH2_M SINGLET Methylene Radical IUPAC Task Group for Selected Radicals + 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 428800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 + 4.282865690D+01-3.126873888D+00 4.092782870D+00-1.439679385D-03 1.240790484D-05 +-5.664925770D-08 1.078450834D-10 0.000000000D+00 5.038708520D+04-4.018844800D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 +-1.712482601D+04 2.867463030D+02 2.333364882D+00 3.643294630D-03-1.845501486D-06 + 1.667755316D-09-7.494030720D-13 0.000000000D+00 4.903726330D+04 9.311239710D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 + 1.946875268D+05-1.777640184D+03 6.502126510D+00 3.590503910D-04 6.760941970D-08 +-2.891563718D-11 2.213737217D-15 0.000000000D+00 6.061885350D+04-1.873868416D+01 +CH2_M TRIPLET Methylene Radical IUPAC Task Group + 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 391200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 + 2.154321755D+01-3.510041410D-01 3.975221970D+00 8.244726280D-04-8.765027650D-06 + 3.066006610D-08 9.455151350D-12 0.000000000D+00 4.584682040D+04 6.007177000D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 + 5.517152260D+03 1.055786940D+02 1.968502705D+00 9.674644480D-03-1.554343926D-05 + 1.353385097D-08-4.424619200D-12 0.000000000D+00 4.556320430D+04 1.024805253D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 + 1.682560056D+06-5.304297130D+03 9.491269230D+00-6.290210460D-04 8.478081770D-08 +-5.356749730D-12 1.003464211D-16 0.000000000D+00 7.952986310D+04-4.039228720D+01 +CH2_M METHYLENE RADICAL Equilibrium Singlete & Triplete IUPAC Task Group + 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 391200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 +-4.206719340D+01 3.914041740D+00 3.861515610D+00 2.364451236D-03-1.992476440D-05 + 7.156606640D-08-4.954528020D-11 0.000000000D+00 4.583246630D+04 1.053464211D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 +-2.212055969D+03 1.973115562D+02 1.700343754D+00 9.129725830D-03-1.208871611D-05 + 1.006390918D-08-3.323770130D-12 0.000000000D+00 4.509461030D+04 1.207964259D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 + 2.031444870D+06-7.101259870D+03 1.236674235D+01-1.977809678D-03 3.973637300D-07 +-4.167461660D-11 1.785246047D-15 0.000000000D+00 9.013164000D+04-6.048133690D+01 +CH2+_M Methylene cation Hf298=1399.825+/-0.276 kJ ATcT A 2005 + 2 T06/09 C 1.00H 2.00E -1.00 0.00 0.00 0 14.0260314 1399825.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10035.625 + 6.933292690D+03 8.692567910D+01 2.026626453D+00 9.758703010D-03-1.591266422D-05 + 1.384672975D-08-4.506743930D-12 0.000000000D+00 1.669646460D+05 9.522809410D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10035.625 + 1.696970066D+06-5.257257590D+03 9.357926720D+00-5.531953750D-04 6.493538260D-08 +-2.845450680D-12-2.371840248D-17 0.000000000D+00 2.006308251D+05-3.980624000D+01 +CH2-_M Methylene anion Hf298=322.326+/-0.60 kJ ATcT A 2005. + 2 T06/09 C 1.00H 2.00E 1.00 0.00 0.00 0 14.0271286 322326.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.509 + 1.223441252D+02-6.374171690D+01 5.040950280D+00-6.250555270D-03 1.548123688D-05 +-1.206778915D-08 3.317802560D-12 0.000000000D+00 3.779063580D+04-4.083102690D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.509 + 1.307512380D+06-5.243155010D+03 1.039695400D+01-1.230150419D-03 2.532132654D-07 +-2.757875676D-11 1.230486186D-15 0.000000000D+00 6.973920880D+04-4.619743740D+01 +CH2CLBr_M ChloroBromoMethane Halon 1011 HF298=10.39 kcal REF=Burcat G3B3 + 3 tpis91 C 1.00H 2.00CL 1.00BR 1.00 0.00 0 129.3832800 -43471.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 + 3.244428380D+02 2.496903251D+01 1.924991447D+00 4.265989300D-02-3.081891371D-04 + 1.235285494D-06-1.779617793D-09 0.000000000D+00-6.725671950D+03 1.728425999D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 +-3.054227870D+04 8.881253800D+02-4.834769060D+00 4.158692930D-02-5.341804870D-05 + 3.628294060D-08-9.982520600D-12 0.000000000D+00-1.039291565D+04 5.463822120D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 + 1.403972566D+06-6.544667870D+03 1.653818486D+01-1.076209555D-03 1.876323543D-07 +-1.747032919D-11 6.726251980D-16 0.000000000D+00 3.155403526D+04-7.425181290D+01 +CH2BrF_M BromoFluoroMethane011 HF298=-212.42+/-5.4 kJ ATcT C 2011 + 3 T 6/11 C 1.00H 2.00F 1.00BR 1.00 0.00 0 112.9289832 -212420.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11622.586 +-2.469148600D+03 1.691140126D+02-3.208802030D-01 4.932023530D-02-2.461044307D-04 + 7.215785610D-07-7.935552790D-10 0.000000000D+00-2.749330263D+04 2.703871076D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11622.586 +-1.083470105D+05 2.040930663D+03-1.098614636D+01 5.397200920D-02-6.607140380D-05 + 4.281539070D-08-1.133093043D-11 0.000000000D+00-3.615879800D+04 8.854841570D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11622.586 + 1.420111834D+06-6.933507310D+03 1.685949763D+01-1.213727952D-03 2.195429520D-07 +-2.126805632D-11 8.538613050D-16 0.000000000D+00 1.345593231D+04-7.852648320D+01 +CH2BrI_M BromoIodoMethane HF298=56.8 kJ Marshall JPC A 109,(2005),6371 + 3 T 8/08 H 2.00C 1.00BR 1.00I 1.00 0.00 0 220.8350500 56800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 + 4.805282240D+03-3.186326880D+02 1.152446569D+01-7.620556120D-02 4.651461700D-04 +-1.225851987D-06 1.300164997D-09 0.000000000D+00 6.317727220D+03-1.935607865D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 +-4.483321460D+03 4.211595410D+02-1.729003666D+00 3.526222090D-02-4.688410800D-05 + 3.282597100D-08-9.238541200D-12 0.000000000D+00 3.718713140D+03 3.956219780D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 + 1.372340281D+06-6.190593820D+03 1.630837295D+01-9.919968520D-04 1.700317025D-07 +-1.552352548D-11 5.845157040D-16 0.000000000D+00 4.153547840D+04-6.959439600D+01 +CH2Br2_M HF298=3.10+/-1.15 kJ ATcT C + 3 T 6/11 C 1.00H 2.00BR 2.00 0.00 0.00 0 173.8345800 3100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12614.407 + 3.840394580D+03-2.214982398D+02 8.224727470D+00-2.928870888D-02 1.250587989D-04 +-5.999048600D-08-2.390288629D-10 0.000000000D+00-3.790222950D+02-8.128988710D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12614.407 +-1.799218481D+04 6.936315270D+02-3.694021000D+00 4.003669110D-02-5.280800880D-05 + 3.655364690D-08-1.018300455D-11 0.000000000D+00-3.918543730D+03 4.866633170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12614.407 + 1.375153888D+06-6.291307060D+03 1.633402713D+01-9.902701970D-04 1.679212178D-07 +-1.514430259D-11 5.623279770D-16 0.000000000D+00 3.565712230D+04-7.178818740D+01 +CH2DNO2_M Nitromethane D Burcat JPCRD 28 (1999),63-130 + 3 T04/98 C 1.00H 2.00D 1.00O 2.00N 1.00 0 62.0462220 -52531.859 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 + 2.055919084D+03-1.520919188D+02 9.124981010D+00-6.681810440D-02 4.613404520D-04 +-1.278995017D-06 1.444502145D-09 0.000000000D+00-7.421959330D+03-1.010433227D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 +-1.247828956D+05 2.412619180D+03-1.430072036D+01 6.799837930D-02-7.483284230D-05 + 4.417352160D-08-1.087099957D-11 0.000000000D+00-1.866232424D+04 1.060644074D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 + 1.831981822D+06-1.039734018D+04 2.479383231D+01-2.153940270D-03 4.230335640D-07 +-4.430458070D-11 1.912295466D-15 0.000000000D+00 5.155869420D+04-1.312773431D+02 +CH2D2_M Methane-D2 HF298=-81.75 kJ REF=Burcat 1979 + 3 T12/09 C 1.00D 2.00H 2.00 0.00 0.00 0 18.0547840 -81750.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 +-4.925974830D+02 3.337223240D+01 3.106495183D+00 1.194453262D-02-8.181670940D-05 + 2.534581781D-07-2.043661256D-10 0.000000000D+00-1.116077573D+04 5.666589340D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 +-1.329573392D+05 2.351040164D+03-1.122193986D+01 4.151012140D-02-4.008756930D-05 + 2.235865222D-08-5.474391680D-12 0.000000000D+00-2.186003142D+04 8.530472410D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 + 2.429164481D+06-1.086171097D+04 1.959844309D+01-2.263648219D-03 4.454200630D-07 +-4.673441670D-11 2.021550196D-15 0.000000000D+00 5.403411120D+04-1.099199953D+02 +CH2N_M H2C=N* HF298=238.569+/-0.93 kJ ATcT C 2011 + 3 T11/11 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 238569.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 +-4.196639310D+02 3.115804265D+01 3.071767353D+00 1.406413302D-02-1.121132301D-04 + 4.263803050D-07-5.241235030D-10 0.000000000D+00 2.736931951D+04 7.640404410D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 +-4.976569820D+04 1.079598613D+03-4.435666470D+00 2.739618294D-02-3.069718919D-05 + 1.958942975D-08-5.275246900D-12 0.000000000D+00 2.271486485D+04 4.862505440D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 + 1.628924447D+06-6.879205550D+03 1.390059717D+01-1.254694310D-03 2.348440178D-07 +-2.422238483D-11 1.099647475D-15 0.000000000D+00 6.889766740D+04-6.675316860D+01 +H2CN+_M triplet HF298=1459.8+/-2.5 kJ Ruscic ATcT D 2013 thermal electron + 2 T07/15 C 1.00H 2.00N 1.00E -1.00 0.00 0 28.0327714 1459800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10207.201 + 1.022035144D+05-4.900701020D+02 1.589259041D+00 1.624376218D-02-1.862471724D-05 + 1.210254244D-08-3.253430600D-12 0.000000000D+00 1.776539429D+05 1.400778800D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10207.201 + 1.679954533D+06-6.719751090D+03 1.365539443D+01-1.128930686D-03 2.014315129D-07 +-1.931968961D-11 7.701944600D-16 0.000000000D+00 2.149892591D+05-6.359623890D+01 +CH2N_M H*C=NH Trans radical HF298=272.59+/-1.31 kJ REF=ATcT C 2011 + 3 T11/11 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 272590.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 +-4.247293380D+02 3.123879471D+01 3.079677218D+00 1.375337904D-02-1.076310292D-04 + 3.977251600D-07-4.571571670D-10 0.000000000D+00 3.145881841D+04 8.181135590D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 +-7.106699470D+04 1.496605274D+03-7.496525980D+00 3.769510370D-02-4.656509360D-05 + 3.104045546D-08-8.455469920D-12 0.000000000D+00 2.493315104D+04 6.544970230D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 + 1.519059287D+06-6.305252360D+03 1.319111275D+01-8.875498700D-04 1.374603560D-07 +-1.124265410D-11 4.204638230D-16 0.000000000D+00 6.952451710D+04-6.099426780D+01 +CH2N_M H*C=NH cis radical HF298=291.11+/-1.31 kJ ATcT C 2011 + 3 T11/11 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 291110.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 +-3.784273420D+02 2.958715920D+01 3.072734259D+00 1.473759952D-02-1.225948896D-04 + 4.819461380D-07-5.952648660D-10 0.000000000D+00 3.368519220D+04 8.173757470D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 +-4.351046970D+04 1.115825847D+03-5.755136700D+00 3.484477430D-02-4.443068850D-05 + 3.046146297D-08-8.481754140D-12 0.000000000D+00 2.901232730D+04 5.522318930D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 + 1.470286385D+06-6.094861750D+03 1.305592071D+01-8.374891530D-04 1.267877720D-07 +-1.003526391D-11 3.646071490D-16 0.000000000D+00 7.043482250D+04-5.973261930D+01 +HCNH+_M Iminomethyl cation HF298=955.58+/-1.6 kJ Ruscic ATcT D 2013 thermal ele + 2 T 3/16 C 1.00H 2.00N 1.00E -1.00 0.00 0 28.0327714 955580.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9801.853 + 2.769034900D+05-3.481618640D+03 1.793203117D+01-2.034741277D-02 2.376627994D-05 +-1.282836260D-08 2.698625006D-12 0.000000000D+00 1.310668475D+05-8.237015600D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9801.853 + 2.107503141D+06-7.293065060D+03 1.401093228D+01-9.398825210D-04 1.417378219D-07 +-1.112764360D-11 3.475850410D-16 0.000000000D+00 1.586535142D+05-6.937341250D+01 +CH2N-_M H*C=NH trans radical anion HF298=229.05+/-1.88 kJ ATcT C 2011 + 2 T11/11 C 1.00H 2.00N 1.00E 1.00 0.00 0 28.0338686 229050.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.340 +-1.482345321D+05 2.429316886D+03-1.045784269D+01 3.658635180D-02-3.467803690D-05 + 1.785439771D-08-3.915007360D-12 0.000000000D+00 1.497457692D+04 8.436824170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.340 + 1.267694679D+06-6.512519820D+03 1.410661860D+01-1.454728968D-03 2.940282977D-07 +-3.153660362D-11 1.388742773D-15 0.000000000D+00 6.464545420D+04-6.801299030D+01 +CH2N-_M H*C=NH cis radical anion HF298=244.32+/-1.88 kJ ATcT C 2011 + 2 T11/11 C 1.00H 2.00N 1.00E 1.00 0.00 0 28.0338686 244320.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10056.694 +-1.453307619D+05 2.380066400D+03-1.027275456D+01 3.643350750D-02-3.404278680D-05 + 1.708174565D-08-3.637077640D-12 0.000000000D+00 1.704886671D+04 8.321726390D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10056.694 + 1.052395122D+06-6.008635600D+03 1.391240777D+01-1.421289732D-03 2.929832870D-07 +-3.191366270D-11 1.422617245D-15 0.000000000D+00 6.304138750D+04-6.615591770D+01 +CNH2_M triradical HF298=368.80+/-1.45 kJ REF=ATcT C 2011 + 3 T 2/12 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 368800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10303.178 + 7.067184870D+01-5.723156190D-01 3.854965700D+00 5.055277160D-03-6.678859110D-05 + 3.693297610D-07-5.976420750D-10 0.000000000D+00 4.312384040D+04 4.374203110D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10303.178 +-5.208688830D+04 1.020754867D+03-3.716260520D+00 2.555383470D-02-2.847384204D-05 + 1.774827708D-08-4.592254070D-12 0.000000000D+00 3.855651590D+04 4.477795310D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10303.178 + 1.860954383D+06-6.956504410D+03 1.335637433D+01-8.963553910D-04 1.339613191D-07 +-1.031780881D-11 3.106861908D-16 0.000000000D+00 8.571217360D+04-6.325869020D+01 +CNH2+_M triradical cation HF298=1171.87+/-2.46 kJ REF=ATcT C 2011 + 2 T 2/12 C 1.00H 2.00N 1.00E -1.00 0.00 0 28.0327714 1171870.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10537.373 + 2.686837775D+04-2.159348244D+02 3.307461710D+00 8.655562150D-03-7.604064590D-06 + 4.655247740D-09-1.278454982D-12 0.000000000D+00 1.409509413D+05 4.671796760D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10537.373 + 1.986282454D+06-7.107511520D+03 1.348865427D+01-9.585612500D-04 1.497558670D-07 +-1.234825268D-11 4.140120510D-16 0.000000000D+00 1.834680682D+05-6.459589830D+01 +CH2N -_M H2C=N*- Methyleneamidogen anion ATcT D HF298=183.1+/-1.2 kJ + 2 T 2/14 H 2.00C 1.00N 1.00E 1.00 0.00 0 28.0338686 183100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10075.256 +-1.845218233D+05 2.514680822D+03-9.144532870D+00 2.983047407D-02-2.202011959D-05 + 7.803675980D-09-9.934552920D-13 0.000000000D+00 8.655381460D+03 7.776410750D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10075.256 + 9.536886110D+05-6.001718340D+03 1.411087430D+01-1.550402605D-03 3.286704820D-07 +-3.656804590D-11 1.656916339D-15 0.000000000D+00 5.536926620D+04-6.825472980D+01 +H2NC_O_M H2N-C*=O HF298=-3.225+/-2. kcal Burcat G3B3 + 3 T09/09 C 1.00H 2.00N 1.00O 1.00 0.00 0 44.0327200 -13493.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 + 2.000138128D+03-9.931785040D+01 5.450959830D+00-6.061163970D-03 5.060230130D-05 +-1.076193175D-08-1.897059612D-10 0.000000000D+00-2.748860178D+03 9.269328390D-02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 +-4.473734320D+04 7.104856750D+02-8.808465140D-01 2.344064951D-02-2.269092919D-05 + 1.216176109D-08-2.704253616D-12 0.000000000D+00-6.422507640D+03 3.253498330D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 + 1.962478441D+06-7.547244520D+03 1.622001428D+01-7.194472570D-04 7.935710020D-08 +-2.965534008D-12-6.289376690D-17 0.000000000D+00 4.251652320D+04-7.669388560D+01 +CH2NO_M H2C=N-O* HF298=36.944 kcal Burcat G3B3 + 3 T06/08 C 1.00H 2.00N 1.00O 1.00 0.00 0 44.0327200 154573.696 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 + 7.073263550D+02-5.975034420D+01 5.964637320D+00-3.098802211D-02 2.281461646D-04 +-6.189374500D-07 6.743065960D-10 0.000000000D+00 1.742328348D+04-4.373046170D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 +-5.361797380D+04 1.082652925D+03-5.090892080D+00 3.578986590D-02-3.955885620D-05 + 2.391065529D-08-6.015938700D-12 0.000000000D+00 1.247467147D+04 5.372773910D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 + 1.777951294D+06-7.838792210D+03 1.719514542D+01-1.273295860D-03 2.230185510D-07 +-2.097764905D-11 8.196493340D-16 0.000000000D+00 6.369787550D+04-8.457916880D+01 + CH2NO2_M NitroMethylene Radical HF298=30.688 kcal Burcat G3B3 calc. + 3 T08/07 C 1.00H 2.00N 1.00O 2.00 0.00 0 60.0321200 128398.592 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 + 3.110240524D+03-2.248401770D+02 1.090222421D+01-8.810628680D-02 5.863708730D-04 +-1.595270879D-06 1.694128868D-09 0.000000000D+00 1.457428884D+04-1.718550599D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 +-4.672883830D+04 1.110306701D+03-6.651192510D+00 5.027177340D-02-6.110786870D-05 + 3.897589550D-08-1.010692343D-11 0.000000000D+00 9.176166050D+03 6.346847830D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 + 1.521906001D+06-7.417804500D+03 1.924425043D+01-1.060076425D-03 1.711108373D-07 +-1.463654980D-11 5.123133820D-16 0.000000000D+00 5.672520740D+04-9.199235300D+01 +CH2N2_M H2N-CN Cyanamide HF298=134.553 kJ REF=Burcat G3B3 + 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 134553.256 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 + 1.481253654D+03-1.365199306D+02 8.867402450D+00-8.383397370D-02 6.972154220D-04 +-2.392566517D-06 3.122626784D-09 0.000000000D+00 1.515565387D+04-1.282869257D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 +-4.793708590D+03 5.022927850D+01 2.362304780D+00 1.644273863D-02-1.648800355D-05 + 1.011750460D-08-2.655670703D-12 0.000000000D+00 1.457246137D+04 1.155437006D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 + 2.273810595D+06-8.346889080D+03 1.664575046D+01-8.430235790D-04 9.929609510D-08 +-4.627280880D-12-7.915888560D-18 0.000000000D+00 6.568604030D+04-8.266775280D+01 +CH2N2_M Carbodiimide H=C=NH HF298=35.009+/-2. kcal Burcat G3B3 + 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 146477.656 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 + 2.925306926D+03-2.095361843D+02 9.899036450D+00-8.131996010D-02 5.492319080D-04 +-1.573170958D-06 1.810680710D-09 0.000000000D+00 1.689455796D+04-1.813570437D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 + 4.731482020D+04-3.237712260D+02 1.234878884D+00 2.722123407D-02-3.774501170D-05 + 2.761917150D-08-7.999378350D-12 0.000000000D+00 1.832511792D+04 1.424344373D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 + 1.878948659D+06-7.131977540D+03 1.578028704D+01-4.992590080D-04 2.254610239D-08 + 4.323269070D-12-4.304998580D-16 0.000000000D+00 5.921574980D+04-7.608313900D+01 +CH2N2_M Diazomethane H2C=N=N HF298=64.155+/-2 kcal Burcat G3B3 + 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 268424.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 + 1.009235582D+03-1.122186681D+02 8.493347720D+00-8.355329680D-02 7.322578920D-04 +-2.609562057D-06 3.506222700D-09 0.000000000D+00 3.115667564D+04-1.107827825D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 +-2.667997863D+04 3.563316430D+02 8.858552900D-01 1.990665741D-02-2.008893054D-05 + 1.217613156D-08-3.184944860D-12 0.000000000D+00 2.917016572D+04 1.999267419D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 + 2.143010839D+06-8.433848170D+03 1.742307131D+01-1.312214343D-03 2.241418173D-07 +-2.051990949D-11 7.789853280D-16 0.000000000D+00 8.177348140D+04-8.761624640D+01 +CH2N2_M 3H-diazirine cyc(-CH2-N=N-) Burcat G3B3 HF298=75.37 kcal + 3 T01/07 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 315364.816 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 +-7.946664810D+02 5.795054900D+01 2.305387176D+00 2.519871052D-02-1.971335415D-04 + 7.347598830D-07-8.751812380D-10 0.000000000D+00 3.649394920D+04 1.212388974D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 +-1.350569876D+05 2.745991497D+03-1.659363595D+01 6.644962380D-02-8.091385550D-05 + 5.200465470D-08-1.365114800D-11 0.000000000D+00 2.444337492D+04 1.149203301D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 + 1.589086089D+06-7.737403180D+03 1.707698291D+01-1.209966634D-03 2.058716316D-07 +-1.869892476D-11 7.016447200D-16 0.000000000D+00 8.197897870D+04-8.626150590D+01 +CH2N2_M 1H-diazirine cyc(-CH=N-NH-) Burcat G3B3 calc HF298=95.14 kcal + 3 T01/07 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 398061.576 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 + 9.948558960D+02-6.800363090D+01 5.791868150D+00-2.229820201D-02 1.249052395D-04 +-2.254542040D-07 1.840920604D-10 0.000000000D+00 4.678797220D+04-8.720678690D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 +-7.671583070D+04 1.694344225D+03-1.016517376D+01 5.170457400D-02-6.344705160D-05 + 4.125113410D-08-1.093073188D-11 0.000000000D+00 3.918136550D+04 7.984704560D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 + 1.650780265D+06-7.473430830D+03 1.675040246D+01-1.050843446D-03 1.669603030D-07 +-1.396308850D-11 4.735850660D-16 0.000000000D+00 9.062510320D+04-8.241255260D+01 +CH2N2O_M H2C=N-N=O HF298=54.873 kcal Burcat G3B3 calc. + 3 T05/08 C 1.00H 2.00N 2.00O 1.00 0.00 0 58.0394600 229588.632 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 + 7.111604790D+02-9.574113670D+01 7.794316400D+00-4.431545040D-02 3.456852000D-04 +-1.001977750D-06 1.138985122D-09 0.000000000D+00 2.619748876D+04-7.162857660D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 +-4.438211280D+04 8.766582410D+02-2.976731922D+00 3.541837250D-02-3.566779040D-05 + 1.970665875D-08-4.600484400D-12 0.000000000D+00 2.206093211D+04 4.361714340D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 + 1.826167427D+06-8.782593450D+03 2.102884573D+01-1.638846008D-03 3.086139893D-07 +-3.119441553D-11 1.307372721D-15 0.000000000D+00 7.720023020D+04-1.064336365D+02 +CH2N2O2_M H2C=N-NO2 HF298=30.897 kcal Burcat G3B3 calc + 3 T05/08 C 1.00H 2.00N 2.00O 2.00 0.00 0 74.0388600 129273.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 + 3.417792160D+03-2.862142815D+02 1.277017188D+01-1.107480568D-01 8.017525180D-04 +-2.370364891D-06 2.709424254D-09 0.000000000D+00 1.463230801D+04-2.547188529D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 +-1.581800845D+04 4.007352660D+02-1.067846374D+00 3.772945890D-02-3.820874990D-05 + 2.086206453D-08-4.764831290D-12 0.000000000D+00 1.215161966D+04 3.285342000D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 + 1.596120428D+06-8.600206720D+03 2.304472708D+01-1.288923381D-03 2.010027941D-07 +-1.846007463D-11 7.530054600D-16 0.000000000D+00 6.280024370D+04-1.163230246D+02 +CH2(NO2)2_M DiNitroMethane HF298=-12.529 kcal REF=Burcat G3B3 calc + 3 T08/07 C 1.00H 2.00N 2.00O 4.00 0.00 0 106.0376600 -52421.336 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 + 2.709133217D+03-1.573225300D+02 8.914913860D+00-5.005454950D-02 4.233038730D-04 +-1.156912704D-06 1.230072503D-09 0.000000000D+00-7.866403520D+03-4.508261850D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 +-1.332340985D+05 2.495057435D+03-1.470097659D+01 8.325040030D-02-9.163191380D-05 + 5.273350430D-08-1.252545988D-11 0.000000000D+00-1.957336153D+04 1.130878718D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 + 1.978374062D+06-1.234735476D+04 3.296374720D+01-3.820267730D-03 7.953194770D-07 +-8.625241960D-11 3.811908860D-15 0.000000000D+00 6.082661510D+04-1.746236646D+02 +CH2N4_M Cy 1H-Tetrazole HF298=320.+/-3. kJ Balepin et al Svoist.Veshchst 1977 93 + 3 T 8/14 C 1.00H 2.00N 4.00 0.00 0.00 0 70.0535400 320000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11629.339 + 1.278971549D+03-7.866676420D+01 5.757707960D+00-1.581368889D-02 2.093640432D-05 + 3.778602140D-07-7.605674570D-10 0.000000000D+00 3.735207080D+04 1.239403124D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11629.339 +-1.904721908D+05 4.118066490D+03-2.961911127D+01 1.200066114D-01-1.520022209D-04 + 9.843983900D-08-2.570497981D-11 0.000000000D+00 1.904255474D+04 1.840096840D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11629.339 + 1.027781417D+06-7.735963040D+03 2.250414886D+01-8.507008160D-04 1.085511407D-07 +-6.159927360D-12 7.505380560D-17 0.000000000D+00 7.921783750D+04-1.160989486D+02 +HCHO_M Formaldehyde HF298=-109.164+/-0.1 kJ REF=ATcT C 2011 + 3 T 5/11 H 2.00C 1.00O 1.00 0.00 0.00 0 30.0259800 -109164.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.717 +-4.190299770D+02 2.787358581D+01 3.267402590D+00 9.658574610D-03-6.639260480D-05 + 2.183690070D-07-2.447392693D-10 0.000000000D+00-1.442485477D+04 6.402858750D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.717 +-1.099460213D+05 1.763495895D+03-6.263955420D+00 2.465034196D-02-1.924399785D-05 + 8.100609200D-09-1.445096735D-12 0.000000000D+00-2.261912438D+04 6.073411500D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.717 + 1.739518263D+06-7.720653810D+03 1.482367802D+01-1.697978061D-03 3.418727910D-07 +-3.659687670D-11 1.610718721D-15 0.000000000D+00 3.204738810D+04-7.458740390D+01 +CH2O+_M Formaldehyde cation ATcT A 948.386+/-0.27 kJ + 2 T 1/11 H 2.00C 1.00O 1.00E -1.00 0.00 0 30.0254314 948386.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10236.723 +-3.572592490D+04 8.616630440D+02-3.172826370D+00 2.387689008D-02-2.476985416D-05 + 1.503333036D-08-3.986695390D-12 0.000000000D+00 1.091104727D+05 4.175024830D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10236.723 + 1.307618202D+06-6.321922750D+03 1.396348988D+01-1.393378996D-03 2.794281657D-07 +-2.975502837D-11 1.302146628D-15 0.000000000D+00 1.501934989D+05-6.636548750D+01 +H2CO-_M Formaldehyde anion HF298=-33.9+/-2.2 kJ REF=Ruscic ATcT D 2013 + 2 T 5/15 C 1.00H 2.00O 1.00E 1.00 0.00 0 30.0265286 -33900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10155.351 +-3.817469330D+04 9.293227230D+02-3.050763080D+00 2.041410693D-02-1.597528320D-05 + 6.784211430D-09-1.267778516D-12 0.000000000D+00-9.369580020D+03 4.277577870D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10155.351 + 1.218738839D+06-6.320409070D+03 1.411544334D+01-1.493696892D-03 3.075317452D-07 +-3.345595680D-11 1.489599278D-15 0.000000000D+00 3.177736030D+04-6.670381420D+01 +CHOH_M trans Hydroxymethylene trans HF298=108.16+/-0.43 kJ Ruscic ATcT D 2013 + 3 T12/14 C 1.00H 2.00O 1.00 0.00 0.00 0 30.0259800 452541.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10058.717 +-4.733723450D+02 3.161092107D+01 3.165948020D+00 1.102330270D-02-7.557704250D-05 + 2.441769478D-07-2.531945708D-10 0.000000000D+00 5.311571240D+04 7.562588170D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10058.717 +-1.489533077D+05 2.516913627D+03-1.179923601D+01 4.350338550D-02-4.854413680D-05 + 2.915006218D-08-7.225083480D-12 0.000000000D+00 4.154700630D+04 9.086173950D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10058.717 + 1.624524735D+06-6.661657040D+03 1.325137475D+01-8.880930420D-04 1.376499813D-07 +-1.121700844D-11 3.693292570D-16 0.000000000D+00 9.348689980D+04-6.250893250D+01 +CH2O_M Hydroxymethylene CH-OH cis HF298=30.014+/-2 kcal Burcat G3B3 calc + 3 T 9/09 C 1.00H 2.00O 1.00 0.00 0.00 0 30.0259800 125578.158 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 +-4.789814200D+02 3.243617760D+01 3.128760036D+00 1.178067806D-02-8.318441350D-05 + 2.795580177D-07-3.081857968D-10 0.000000000D+00 1.378719488D+04 7.707284560D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 +-1.364692223D+05 2.322781628D+03-1.068903996D+01 4.058044250D-02-4.449152570D-05 + 2.650449432D-08-6.567951280D-12 0.000000000D+00 3.138568145D+03 8.469057510D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 + 1.603292284D+06-6.804808900D+03 1.366596821D+01-1.122032171D-03 1.984302154D-07 +-1.886261933D-11 7.452552620D-16 0.000000000D+00 5.484616840D+04-6.524912940D+01 +CH2O_M HCOH triplet G3B3 calc by Burcat HF298=45.851 kcal + 3 T05/15 C 1.00H 2.00O 1.00 0.00 0.00 0 30.0259800 216000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10316.354 +-1.877749548D+02 1.768230612D+01 3.353006830D+00 1.172845741D-02-1.093424089D-04 + 4.755019850D-07-6.430722640D-10 0.000000000D+00 2.468654195D+04 7.801620200D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10316.354 +-5.119356430D+04 1.210275151D+03-6.215994230D+00 3.617130040D-02-4.610246210D-05 + 3.151451707D-08-8.750486400D-12 0.000000000D+00 1.950607951D+04 5.860348690D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10316.354 + 1.470396845D+06-6.179151620D+03 1.333751617D+01-1.013275573D-03 1.761953034D-07 +-1.635193234D-11 6.271727650D-16 0.000000000D+00 6.181707470D+04-6.072825080D+01 +CH2O+_M CH**-OH Biradical Cation ATcT C 2011 HF298=974.79+/-1.48 kJ + 2 T 9/11 C 1.00H 2.00O 1.00E -1.00 0.00 0 30.0254314 974790.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10186.208 + 6.793860320D+04-1.910492646D+02 8.544053410D-01 1.632945078D-02-1.783515508D-05 + 1.126528235D-08-2.973421134D-12 0.000000000D+00 1.177121899D+05 1.830772883D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10186.208 + 1.846300401D+06-7.032589660D+03 1.357498083D+01-1.026077888D-03 1.692170264D-07 +-1.492349582D-11 5.443725340D-16 0.000000000D+00 1.589312283D+05-6.414533330D+01 +CH2O-_M CH**-OH Biradical anion ATcT C 2011 HF298=139.19+/-1.71 kJ + 2 T 9/11 C 1.00H 2.00O 1.00E 1.00 0.00 0 30.0265286 139190.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10805.921 + 1.094038729D+05-1.088206718D+03 6.461268030D+00 5.115125640D-03-5.199665200D-06 + 3.562395620D-09-1.032944135D-12 0.000000000D+00 2.119332728D+04-1.268568355D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10805.921 + 1.377762453D+06-5.320377560D+03 1.237677727D+01-5.781609130D-04 7.606031100D-08 +-4.778501220D-12 9.407289490D-17 0.000000000D+00 4.755423110D+04-5.316034300D+01 +CH2OS_M O=CH-SH HF298=-29.526+/-2 kcal REF=Burcat G3B3 + 3 T 4/14 C 1.00H 2.00O 1.00S 1.00 0.00 0 62.0919800 -123536.784 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12101.799 +-1.783600584D+03 8.552311390D+01 3.047370127D+00-1.060274895D-02 2.426186788D-04 +-1.019252618D-06 1.539540019D-09 0.000000000D+00-1.663142749D+04 1.389156852D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12101.799 + 2.093148664D+04-1.854902637D+02 2.767190595D+00 1.813219549D-02-1.889431693D-05 + 1.192827007D-08-3.301808000D-12 0.000000000D+00-1.521696264D+04 1.165551236D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12101.799 + 1.505832180D+06-7.123037470D+03 1.728247477D+01-1.452998841D-03 2.828149004D-07 +-2.937179938D-11 1.258701943D-15 0.000000000D+00 2.540454921D+04-8.165087300D+01 +CH2SO_M S=CH-OH HF298=-22.939+/-2 kcal REF=Burcat G3B3 + 3 T 4/14 C 1.00H 2.00O 1.00S 1.00 0.00 0 62.0919800 -95976.776 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11415.359 + 1.861238811D+03-1.478511917D+02 8.620430010D+00-7.070916140D-02 5.307639940D-04 +-1.701103175D-06 2.167706028D-09 0.000000000D+00-1.246282874D+04-9.957814690D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11415.359 +-8.480029400D+04 1.638626642D+03-9.049509830D+00 5.017113490D-02-6.218723230D-05 + 4.031271370D-08-1.057416980D-11 0.000000000D+00-2.022103405D+04 7.542275610D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11415.359 + 1.474147202D+06-6.509880700D+03 1.584340481D+01-6.527447360D-04 7.504902320D-08 +-3.179887870D-12-3.266540800D-17 0.000000000D+00 2.535488543D+04-7.341260410D+01 +CH2O2_M HCOOH syn Ruscic ATcT D HF298=-378.51+/-0.25 kJ + 3 T 5/14 H 2.00C 1.00O 2.00 0.00 0.00 0 46.0253800 -378510.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.314 + 1.080970963D+03-6.809401370D+01 5.599405550D+00-1.651999574D-02 5.924602280D-05 + 8.150308300D-08-3.484138480D-10 0.000000000D+00-4.659255780D+04-2.017204050D-02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.314 +-8.688236660D+04 1.720990548D+03-9.350554270D+00 4.608091070D-02-5.236210170D-05 + 3.189145410D-08-8.003111150D-12 0.000000000D+00-5.447785840D+04 7.674345540D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.314 + 1.728756553D+06-7.704669770D+03 1.673489262D+01-1.011111357D-03 1.548495353D-07 +-1.241067368D-11 3.989403080D-16 0.000000000D+00-1.221886764D+03-8.249897840D+01 +CH2O2_M HCOOH anti Ruscic ATcT D HF298=-362.10+/-0.41 kJ + 3 T 5/14 H 2.00C 1.00O 2.00 0.00 0.00 0 46.0253800 -362100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10974.087 + 1.841551645D+03-1.294914150D+02 7.556105020D+00-4.737689200D-02 3.043403281D-04 +-8.007294950D-07 8.417216100D-10 0.000000000D+00-4.445690280D+04-7.513880370D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10974.087 +-7.667500750D+04 1.457285408D+03-7.236584390D+00 4.014174400D-02-4.419887930D-05 + 2.636480933D-08-6.524686300D-12 0.000000000D+00-5.139567970D+04 6.541568060D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10974.087 + 1.735437415D+06-7.671708520D+03 1.673932695D+01-1.022482218D-03 1.590525344D-07 +-1.304653071D-11 4.341182810D-16 0.000000000D+00 5.869531030D+02-8.228038640D+01 +CH2O2-_M HCOOH- syn HF298=-267.1+/-2.3 kJ Ruscic ATcT D + 2 T 5/14 H 2.00C 1.00O 2.00E 1.00 0.00 0 46.0259286 -267100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12322.040 + 1.618790491D+04 2.895001804D+02-8.435465320D-01 2.765323230D-02-2.953480073D-05 + 1.696469323D-08-4.049713870D-12 0.000000000D+00-3.446799540D+04 3.061899858D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12322.040 + 1.228162188D+06-6.036224220D+03 1.604659185D+01-8.763874570D-04 1.460230042D-07 +-1.310220512D-11 4.893231910D-16 0.000000000D+00 1.356006846D+03-7.343775900D+01 +CH2OO_M Dioxy methyl HF298=106.3+/-1.2 kJ Ruscic ATcT D 2013 + 3 T10/14 H 2.00C 1.00O 2.00 0.00 0.00 0 46.0253800 106300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11089.952 + 1.659934367D+03-1.140869879D+02 7.040369150D+00-3.874369990D-02 2.294560777D-04 +-4.918762540D-07 4.026348350D-10 0.000000000D+00 1.181818377D+04-5.592732030D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11089.952 +-5.840185140D+04 1.331725376D+03-7.881863090D+00 4.669623330D-02-5.715561000D-05 + 3.700049370D-08-9.751445070D-12 0.000000000D+00 5.712289730D+03 6.734714330D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11089.952 + 1.570533155D+06-7.132921470D+03 1.661956050D+01-1.028787413D-03 1.665159531D-07 +-1.426821516D-11 4.998273930D-16 0.000000000D+00 5.336994660D+04-8.058864870D+01 +CH2OO+_M Dioxymethyl cation HF298=1075.2+/-1.9 kJ REF=Ruscic ATcT D 2013 + 2 T 5/15 C 1.00H 2.00O 2.00E -1.00 0.00 0 46.0248314 1075200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11270.769 + 4.641144780D+04 1.095332176D+02-1.617325666D+00 3.009995795D-02-3.401348570D-05 + 2.077514709D-08-5.231143940D-12 0.000000000D+00 1.282539657D+05 3.302458340D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11270.769 + 1.698685778D+06-7.526687930D+03 1.702544017D+01-1.224063801D-03 2.152932372D-07 +-2.037526954D-11 8.022135550D-16 0.000000000D+00 1.724175305D+05-8.273167820D+01 +CH2O2-_M CH2OO- CH2OO CAS # 93207-29-5 HF298=45.03+/-2.4 kJ ATcT C + 2 T09/11 C 1.00H 2.00O 2.00E 1.00 0.00 0 46.0259286 45030.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10694.924 +-3.489832080D+04 1.314807554D+03-7.823992170D+00 4.029791080D-02-3.959588640D-05 + 2.077044823D-08-4.605305010D-12 0.000000000D+00-1.339897181D+03 6.907535880D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10694.924 + 9.965960850D+05-6.873431210D+03 1.757260738D+01-1.687829167D-03 3.521068400D-07 +-3.870260940D-11 1.737317595D-15 0.000000000D+00 4.281509870D+04-8.623426100D+01 +CH2O2_M cyc(-CH2-O-O-) Dioxirane HF298=1.61+/-1.14 kJ REF=ATcT C 2011 + 3 T09/11 C 1.00H 2.00O 2.00 0.00 0.00 0 46.0253800 1610.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10450.136 +-6.826545910D+02 5.109575730D+01 2.460481189D+00 2.368261352D-02-1.924784273D-04 + 7.488504360D-07-9.382682660D-10 0.000000000D+00-1.222464410D+03 1.181474248D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10450.136 +-1.589120603D+05 3.108223654D+03-1.870313702D+01 7.236585750D-02-8.859385060D-05 + 5.688372250D-08-1.488344604D-11 0.000000000D+00-1.501152198D+04 1.269156306D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10450.136 + 1.445661597D+06-7.410966950D+03 1.701535854D+01-1.227847087D-03 2.157488050D-07 +-2.028710404D-11 7.901335410D-16 0.000000000D+00 4.198135820D+04-8.510005040D+01 +CH2O2+_M CH2(OO) cyclo Dioxirane Cation ATcT C 2001 HF298=1049.93+/-2.13 kJ + 2 T10/11 C 1.00H 2.00O 2.00E -1.00 0.00 0 46.0248314 1049930.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10567.339 + 8.245159470D+04 2.651302270D+02-5.410089910D+00 4.150874590D-02-4.937085160D-05 + 3.076255752D-08-7.788851090D-12 0.000000000D+00 1.251899304D+05 5.138683060D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10567.339 + 1.600453215D+06-7.523117650D+03 1.697827171D+01-1.195622561D-03 2.077785554D-07 +-1.942619925D-11 7.555843600D-16 0.000000000D+00 1.690824296D+05-8.406742670D+01 +CH2O2-_M CH2(OO) cyclo Dioxirane Anion ATcT C 2001 HF298=-184.12+/-3.8 kJ + 2 T10/11 C 1.00H 2.00O 2.00E 1.00 0.00 0 46.0259286 -184120.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10694.924 +-3.489789460D+04 1.314802676D+03-7.823969870D+00 4.029785840D-02-3.959581960D-05 + 2.077040440D-08-4.605293390D-12 0.000000000D+00-2.890012589D+04 6.838208360D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10694.924 + 9.965967500D+05-6.873432620D+03 1.757260868D+01-1.687829757D-03 3.521069830D-07 +-3.870262690D-11 1.737318445D-15 0.000000000D+00 1.525485495D+04-8.692741770D+01 +CH2_S_M HF298=27.474 kcal REF=Burcat G3B3 + 3 T11/08 C 1.00H 2.00S 1.00 0.00 0.00 0 46.0925800 114951.216 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 +-3.959325960D+02 2.861202004D+01 3.176117980D+00 1.193510482D-02-8.921576950D-05 + 3.045518807D-07-2.804787422D-10 0.000000000D+00 1.250722166D+04 8.091172440D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 +-8.031624830D+04 1.719094908D+03-9.304722310D+00 4.399487490D-02-5.643065050D-05 + 3.846712670D-08-1.063311637D-11 0.000000000D+00 5.007614700D+03 7.520600050D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 + 3.266776720D+06-1.184140334D+04 2.003300942D+01-4.810452040D-03 1.214672678D-06 +-1.358301521D-10 5.517750620D-15 0.000000000D+00 8.540014740D+04-1.091481634D+02 +CH2S2_M S=CH-SH HF298=27.203+/-2 kcal REF=Burcat G3B3 + 3 T 4/14 C 1.00H 2.00S 2.00 0.00 0.00 0 78.1585800 113817.352 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12574.928 +-4.509887910D+03 2.985541517D+02-3.312453880D+00 7.854187210D-02-3.492825420D-04 + 8.935753750D-07-8.552718450D-10 0.000000000D+00 1.119920284D+04 3.902645850D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12574.928 +-3.845496240D+02 3.705455830D+02-1.905511394D+00 3.687700890D-02-4.986624230D-05 + 3.531504180D-08-1.004045235D-11 0.000000000D+00 1.088107070D+04 3.627880290D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12574.928 + 1.167489074D+06-5.744014660D+03 1.613246561D+01-9.586875110D-04 1.678080773D-07 +-1.565812829D-11 6.032398260D-16 0.000000000D+00 4.531314840D+04-7.176844410D+01 +CH3_M METHYL RADICAL IUPAC Task Group on Selected Radicals + 3 IU1/03 C 1.00H 3.00 0.00 0.00 0.00 0 15.03452 146700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 + 0.118053714D+04-0.803021345D+02 0.612539341D+01-0.272411169D-01 0.168957527D-03 +-0.436387090D-06 0.428176848D-09 0.000000000D+00 0.166563130D+05-0.821195667D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 +-0.318321530D+05 0.553269109D+03-0.456705168D-01 0.143269736D-01-0.153738893D-04 + 0.109219654D-07-0.326622436D-11 0.000000000D+00 0.138774782D+05 0.215922594D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 + 0.268335802D+07-0.913670211D+04 0.146793592D+02-0.134271770D-02 0.219685901D-06 +-0.190704534D-10 0.678982878D-15 0.000000000D+00 0.735224540D+05-0.777538285D+02 +CH3+_M Methyl Carbonium Ion from B. Ruscic's ACTIVE TABLES generator. + 2 A12/04 C 1.00H 3.00E -1.00 0.00 0.00 0 15.0339714 1101792.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.120 +-1.096212283D+05 1.771929293D+03-6.494275280D+00 2.678749965D-02-2.733825873D-05 + 1.666307139D-08-4.352146430D-12 0.000000000D+00 1.230072586D+05 5.788806850D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.120 + 2.752075802D+06-9.813865190D+03 1.542358895D+01-1.726893292D-03 3.263184180D-07 +-3.466245960D-11 1.636427640D-15 0.000000000D+00 1.923222721D+05-8.451054990D+01 +CH3-_M anion Ruscic ATcT D 2013 HF298=144.4+/-1.11 kJ + 2 T 3/14 C 1.00H 3.00E 1.00 0.00 0.00 0 15.0350686 144400.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9999.296 +-3.330464590D+04 6.371489870D+02 1.783859841D-01 7.438726540D-03 1.511916919D-06 +-3.788959830D-09 1.202548610D-12 0.000000000D+00 1.323505550D+04 2.195369434D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9999.296 + 2.268933694D+06-9.193472420D+03 1.570485398D+01-1.990564307D-03 3.969639490D-07 +-4.208759210D-11 1.835260130D-15 0.000000000D+00 7.230807380D+04-8.494086090D+01 +CH3Br_M MethylBromide W2 Calc Martin et al JPC A 2004 + 3 T09/04 C 1.00BR 1.00H 3.00 0.00 0.00 0 94.9385200 -36442.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 + 7.124005790D+02-4.648667140D+01 5.146920890D+00-1.284841989D-02 5.740089260D-05 +-2.152286002D-08-8.103237320D-11 0.000000000D+00-5.506276260D+03 1.731821173D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 +-9.402690700D+04 1.840000831D+03-9.864886040D+00 4.659450820D-02-5.552085960D-05 + 3.623088000D-08-9.715710870D-12 0.000000000D+00-1.388822056D+04 7.970464750D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 + 2.527864778D+06-9.944079610D+03 1.816202878D+01-1.505576662D-03 2.511635912D-07 +-2.231185942D-11 8.165689540D-16 0.000000000D+00 5.468766070D+04-9.450221720D+01 +CH3Br+_M Methyl Bromide cation HF298=987.41+/-0.2 kJ ATcT C 2011 + 2 T 7/11 C 1.00H 3.00BR 1.00E -1.00 0.00 0 94.9379714 987410.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11508.389 +-5.567873510D+04 1.005038219D+03-4.006340860D+00 3.389573410D-02-4.138727250D-05 + 2.815472150D-08-7.837394850D-12 0.000000000D+00 1.128460460D+05 4.752075330D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11508.389 + 2.463807726D+06-9.366609110D+03 1.788155358D+01-1.428393460D-03 2.389465759D-07 +-2.127901051D-11 7.805764800D-16 0.000000000D+00 1.743854621D+05-9.084389480D+01 +CH3CL+_M cation HF298=1012.6+/-0.2 kJ REF=ATcT C 2011 + 2 T08/12 C 1.00H 3.00CL 1.00E -1.00 0.00 0 50.4866714 1012600.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10598.907 + 1.226030167D+05-6.363738360D+02 1.191512301D+00 2.160616684D-02-2.418951027D-05 + 1.571026704D-08-4.249545190D-12 0.000000000D+00 1.246932037D+05 1.523957060D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10598.907 + 2.558643227D+06-1.001748080D+04 1.840099780D+01-1.652372719D-03 2.919661038D-07 +-2.772835858D-11 1.094645574D-15 0.000000000D+00 1.812752981D+05-9.660129070D+01 +CH3F_M FC-41 HF298=-236.577+/-0.3 kJ REF=ATcT C 2011 + 3 T05/11 C 1.00H 3.00F 1.00 0.00 0.00 0 34.0329232 -236577.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.243 +-6.632687380D+02 4.450875850D+01 2.818725234D+00 1.571752991D-02-1.085015546D-04 + 3.521437770D-07-3.613281700D-10 0.000000000D+00-2.981646631D+04 8.619507270D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.243 +-2.040891937D+05 3.460999470D+03-1.776032365D+01 5.964625050D-02-6.499222400D-05 + 3.883532130D-08-9.707073900D-12 0.000000000D+00-4.571121790D+04 1.232323789D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.243 + 2.505465249D+06-1.071965768D+04 1.915921154D+01-2.006651230D-03 3.768418920D-07 +-3.793106890D-11 1.581842178D-15 0.000000000D+00 3.484865480D+04-1.051256595D+02 +CH3F+_M cation HF298=979.400+/-0.64 kJ REF=ATcT C 2011 + 2 T06/11 C 1.00H 3.00F 1.00E -1.00 0.00 0 34.0323746 979400.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10563.420 +-7.759790800D+04 1.696107925D+03-9.588835930D+00 4.603643110D-02-5.236015840D-05 + 3.284248840D-08-8.642702930D-12 0.000000000D+00 1.090845820D+05 7.586698190D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10563.420 + 1.687018213D+06-8.341216580D+03 1.791501620D+01-1.638161237D-03 3.138592533D-07 +-3.214428000D-11 1.360685869D-15 0.000000000D+00 1.654498631D+05-9.314313580D+01 +CH3PF2_O_M MethylPhosphonyldifluoride HF298=-235.4+/-2. kcal- Burcat G3B3 + 3 T07/16 C 1.00H 3.00P 1.00O 1.00F 2.00 0 100.0044874 -984913.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16917.305 +-9.707020880D+03 6.788453350D+02-1.369016383D+01 2.007182774D-01-8.817535020D-04 + 2.149639051D-06-2.072912895D-09 0.000000000D+00-1.226739500D+05 8.139173750D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16917.305 +-1.182614144D+05 2.044638566D+03-1.143430758D+01 7.972424600D-02-1.017468239D-04 + 6.706507310D-08-1.780764264D-11 0.000000000D+00-1.298629335D+05 8.824169260D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16917.305 + 1.736475159D+06-8.957911110D+03 2.604459615D+01-1.285504497D-03 2.060559532D-07 +-1.738470126D-11 5.951361960D-16 0.000000000D+00-6.975463120D+04-1.327865135D+02 +CH3OD_M Methyl Alcohol-D Shimanouchi + Chem3D + 3 T06/02 C 1.00H 3.00O 1.00D 1.00 0.00 0 33.0480220 -205330.898 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 + 7.247064450D+02-3.840928680D+01 4.703803270D+00 6.839658370D-03-8.971789990D-05 + 3.878976990D-07-4.561621750D-10 0.000000000D+00-2.593885066D+04 1.695623538D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 +-1.740781520D+05 3.138588561D+03-1.646310427D+01 6.081391930D-02-6.676501900D-05 + 4.118857980D-08-1.072761435D-11 0.000000000D+00-4.044274340D+04 1.170370449D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 + 3.089361369D+06-1.317219944D+04 2.320585313D+01-2.549578652D-03 4.851366390D-07 +-4.938015130D-11 2.078974116D-15 0.000000000D+00 5.325125240D+04-1.308634898D+02 +CH3Hg_M MethylMercury Lee & Wright Chem Phys Letters 376 (2003), 418 + 3 T04/04 C 1.00H 3.00HG 1.00 0.00 0.00 0 215.6245200 188280.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 +-1.014342331D+03 5.277425610D+01 3.178281980D+00 1.014480507D-03 6.022415200D-05 +-2.456020304D-07 4.106090150D-10 0.000000000D+00 2.111287869D+04 1.180177802D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 +-6.860300460D+04 1.377033795D+03-6.968484820D+00 4.161009330D-02-5.168087500D-05 + 3.497842600D-08-9.628150450D-12 0.000000000D+00 1.518910558D+04 6.487786650D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 + 2.505710857D+06-9.484348670D+03 1.771141174D+01-1.299301724D-03 2.017791022D-07 +-1.634064817D-11 5.291869310D-16 0.000000000D+00 7.909473020D+04-8.895322450D+01 +CH3I_M Iodomethane Kudchadker,1975. HF298=14.3 kJ Cox & Pilcher 1970 + 3 g 8/99 C 1.00H 3.00I 1.00 0.00 0.00 0 141.9389900 14300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 + 1.071687474D+03-7.629765540D+01 6.119933840D+00-2.844827019D-02 1.814316492D-04 +-4.549086430D-07 4.988246710D-10 0.000000000D+00 6.616538410D+02-1.131022842D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 +-6.116595620D+04 1.318813654D+03-6.973503070D+00 4.051161750D-02-4.868310180D-05 + 3.244271650D-08-8.910905000D-12 0.000000000D+00-5.350593360D+03 6.415355540D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 + 2.383399561D+06-9.638349380D+03 1.825800252D+01-1.619118104D-03 2.866429035D-07 +-2.717331219D-11 1.067633129D-15 0.000000000D+00 5.862906480D+04-9.363322410D+01 +CH3I+_M Iodomethane cation HF298=941.1+/-0.17 kJ Ruscic ATcT D 2013 + 2 T 3/14 C 1.00H 3.00I 1.00E -1.00 0.00 0 141.9384414 941100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10951.600 + 1.299963000D+05-9.676367380D+02 4.033158590D+00 1.407103371D-02-1.421979377D-05 + 9.245595180D-09-2.602946155D-12 0.000000000D+00 1.174175714D+05 2.169322244D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10951.600 + 2.496115189D+06-9.853438080D+03 1.850156678D+01-1.743973156D-03 3.192409820D-07 +-3.138563658D-11 1.281048799D-15 0.000000000D+00 1.715557815D+05-9.449088310D+01 +CH3N_M Methyl-N radical Triplet HF298=316.0+/-1.6 kJ Ruscic ATcT D 2013 + 3 T 3/14 C 1.00H 3.00N 1.00 0.00 0.00 0 29.0412600 316000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 +-6.408861400D+02 4.713757210D+01 2.608260728D+00 2.091954397D-02-1.657033043D-04 + 6.275933730D-07-7.708279530D-10 0.000000000D+00 3.661563340D+04 9.667243310D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 +-1.148157065D+05 2.260844893D+03-1.249858865D+01 5.180700760D-02-6.050384790D-05 + 3.890569250D-08-1.038186238D-11 0.000000000D+00 2.662573057D+04 9.233365060D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 + 2.364286817D+06-1.005456256D+04 1.867432590D+01-1.810833645D-03 3.326085610D-07 +-3.272945490D-11 1.334767277D-15 0.000000000D+00 9.719180720D+04-1.004937829D+02 +CH3N+_M Methyl-N radical cation quartet HF298=1477.4+/-2.6 kJ ATcT D 2013 + 2 T 3/14 C 1.00H 3.00N 1.00E -1.00 0.00 0 29.0407114 1477400.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10834.664 + 1.062416952D+05-5.249721680D+02 1.283920795D+00 2.103121260D-02-2.334679517D-05 + 1.515550007D-08-4.108144120D-12 0.000000000D+00 1.798974654D+05 1.460528528D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10834.664 + 2.566293482D+06-9.956242770D+03 1.836295819D+01-1.638932485D-03 2.892397842D-07 +-2.743411057D-11 1.081596596D-15 0.000000000D+00 2.368576716D+05-9.668797090D+01 +CH3N-_M Methyl-N radical anion HF298=308.4+/-1.8 kJ Ruscic ATcT D 2013 + 2 T 3/14 C 1.00H 3.00N 1.00E 1.00 0.00 0 29.0418086 308400.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10394.143 +-1.078892805D+05 1.911600974D+03-8.768241970D+00 3.600812790D-02-2.942398577D-05 + 1.261030615D-08-2.278606650D-12 0.000000000D+00 2.708830636D+04 7.352736030D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10394.143 + 1.388343633D+06-8.306213310D+03 1.853015439D+01-2.042494205D-03 4.262892390D-07 +-4.687302500D-11 2.104660735D-15 0.000000000D+00 8.365167540D+04-9.773861260D+01 +CH2NH_M MethaneImine HF298=88.701+/-1 kJ REF=ATcT C 2011 + 3 T 8/11 C 1.00H 3.00N 1.00 0.00 0.00 0 29.0412600 371124.984 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 +-6.603426560D+02 4.483846260D+01 2.793910990D+00 1.627698434D-02-1.137912521D-04 + 3.708623480D-07-3.660227130D-10 0.000000000D+00 4.326749020D+04 8.529917960D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 +-1.810424261D+05 3.186778550D+03-1.684039008D+01 5.947849390D-02-6.731650330D-05 + 4.165763400D-08-1.071110819D-11 0.000000000D+00 2.876642336D+04 1.171795584D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 + 2.523494975D+06-1.052678545D+04 1.878485273D+01-1.801130430D-03 3.233309750D-07 +-3.114560988D-11 1.245244861D-15 0.000000000D+00 1.069485870D+05-1.025943173D+02 +CH2NH+_M MethaneImine cation HF298=1055.02+/-2.06. kJ REF=ATcT C 2011 + 2 T 9/11 C 1.00H 3.00N 1.00E -1.00 0.00 0 29.0407114 1055020.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10925.078 + 1.323653369D+05-1.178284146D+03 5.593506060D+00 1.018864338D-02-1.010294425D-05 + 6.980885030D-09-2.066116549D-12 0.000000000D+00 1.320022422D+05-9.392376540D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10925.078 + 2.682254871D+06-9.946089030D+03 1.803303513D+01-1.436680330D-03 2.353887891D-07 +-2.059909275D-11 7.445744820D-16 0.000000000D+00 1.863820028D+05-9.454118930D+01 +HCNH2_M Aminomethylene HF298=238.9+/-2.5 kJ Ruscic ATcT D 2013 + 3 T10/14 C 1.00H 3.00N 1.00 0.00 0.00 0 29.0412600 238900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10959.713 + 1.915561439D+03-1.357222196D+02 7.768930320D+00-5.108314060D-02 3.379669970D-04 +-9.443055440D-07 1.066186900D-09 0.000000000D+00 2.784676163D+04-9.329543560D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10959.713 +-6.489852370D+04 1.316332484D+03-6.797524970D+00 4.103792670D-02-5.090481460D-05 + 3.419136040D-08-9.302060340D-12 0.000000000D+00 2.160453830D+04 6.144735020D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10959.713 + 2.573249437D+06-9.358520630D+03 1.709806698D+01-9.389225100D-04 1.068304621D-07 +-4.318581360D-12-6.399679440D-17 0.000000000D+00 8.475943060D+04-8.742924310D+01 +CHNH2+_M cation HF298=1039.34+/-2.47. kJ REF=ATcT C 2011 + 2 T 2/12 C 1.00H 3.00N 1.00E -1.00 0.00 0 29.0407114 1039340.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10398.795 + 9.237486060D+04-3.102313515D+02-1.215406178D-01 2.313061917D-02-2.556765657D-05 + 1.636168480D-08-4.344862260D-12 0.000000000D+00 1.262843172D+05 2.231338680D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10398.795 + 2.853622459D+06-1.050539724D+04 1.805959634D+01-1.357187036D-03 2.054805614D-07 +-1.623988105D-11 5.128681500D-16 0.000000000D+00 1.881684023D+05-9.611779800D+01 +CHNH2-_M anion HF298=343.96+/-2.45. kJ REF=ATcT C 2011 + 2 T 2/12 C 1.00H 3.00N 1.00E 1.00 0.00 0 29.0418086 343960.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10995.853 + 1.492921132D+05-1.445189028D+03 7.160813590D+00 5.837564890D-03-2.955401621D-06 + 1.577499699D-09-5.495945730D-13 0.000000000D+00 4.773227100D+04-1.766696167D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10995.853 + 2.342588480D+06-9.418925330D+03 1.823000680D+01-1.652010171D-03 3.017447084D-07 +-2.962794866D-11 1.208522911D-15 0.000000000D+00 9.688768660D+04-9.474831730D+01 +CH3NO_M Nitroso-Methyl HF298=16.912+/-2. kcal REF=Burcat G3B3 + 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 70759.808 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 + 7.423337480D+02-2.055414088D+01 2.972288494D+00 4.216528360D-02-3.282474390D-04 + 1.227293258D-06-1.650229353D-09 0.000000000D+00 7.114503430D+03 8.847309660D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 +-1.609169312D+05 2.768352960D+03-1.326859063D+01 5.435596560D-02-5.773437570D-05 + 3.380463840D-08-8.307312050D-12 0.000000000D+00-5.815001370D+03 1.014979061D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 + 2.682429387D+06-1.140220417D+04 2.185749936D+01-2.013627117D-03 3.683882800D-07 +-3.620119560D-11 1.477100334D-15 0.000000000D+00 7.540465620D+04-1.173721181D+02 +CH3NO_M O=CH-NH2 Formamide HF298=-45.235 kcal REF=Burcat G3B3 + 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 -189597.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 + 1.523690776D+03-1.027715143D+02 6.663719880D+00-3.248113390D-02 1.771402223D-04 +-2.995991542D-07 1.506738912D-10 0.000000000D+00-2.380207206D+04-4.355827890D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 +-1.056988650D+05 2.085290775D+03-1.218169265D+01 5.626677280D-02-6.314439230D-05 + 3.839436910D-08-9.626084980D-12 0.000000000D+00-3.342128810D+04 9.131209300D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 + 2.436105227D+06-9.807698960D+03 1.895007994D+01 4.209331460D-04-3.703145980D-07 + 6.299467130D-11-3.535530950D-15 0.000000000D+00 3.479916700D+04-9.953037290D+01 +CH3NO_M C2H=NOH Formaldehyde-Oxime HF298=18.648+/-8 kJ Burcat G3B3 + 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 18648.088 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 + 8.409074790D+02-5.869615960D+01 5.572875820D+00-1.961820013D-02 1.044266312D-04 +-1.248640253D-07 3.370956760D-11 0.000000000D+00 1.099364723D+03 7.896799110D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 +-1.376986829D+05 2.730410895D+03-1.688626739D+01 7.148186660D-02-8.561433910D-05 + 5.455991740D-08-1.420817174D-11 0.000000000D+00-1.126300719D+04 1.171206481D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 + 1.707023817D+06-8.100485620D+03 1.796884838D+01 6.731063570D-04-3.778971680D-07 + 5.820442650D-11-3.082207994D-15 0.000000000D+00 4.832042530D+04-9.075199260D+01 +CH3NO_M HOCH=NH Forimidic acid HF298=-29.048+/-2 kcal REF=Burcat G3B3 + 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 -121536.832 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 + 2.960040191D+02-1.631982682D+01 4.269042890D+00 1.761917453D-04-4.472515250D-05 + 3.655411510D-07-5.953323770D-10 0.000000000D+00-1.585415737D+04 6.480093190D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 +-1.880994615D+05 3.481570420D+03-2.063549256D+01 7.771486710D-02-9.064881340D-05 + 5.608361950D-08-1.418083274D-11 0.000000000D+00-3.168988130D+04 1.395702314D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 + 1.851047452D+06-8.384476330D+03 1.760780459D+01 9.412379210D-04-4.532312280D-07 + 6.800939520D-11-3.572934320D-15 0.000000000D+00 3.356378660D+04-8.864818650D+01 +CH3NO_M CH2=NH=O HF298=15.875+/-2 kcal REF=Burcat G3B3 + 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 66421.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 +-7.035966030D+01 1.290059513D+01 3.347030270D+00 1.467109253D-02-1.614728600D-04 + 8.066384870D-07-1.212437231D-09 0.000000000D+00 6.663681550D+03 9.273459280D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 +-1.539631575D+05 2.995297754D+03-1.817562808D+01 7.203202460D-02-8.392873100D-05 + 5.233693940D-08-1.340391050D-11 0.000000000D+00-6.731957930D+03 1.248044481D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 + 1.979031674D+06-9.546702600D+03 1.994966833D+01-7.872685070D-04 1.225266712D-07 +-1.617165735D-11 9.450932190D-16 0.000000000D+00 6.271267700D+04-1.051377850D+02 +CH3ONO_M Methyl Nitrite Melius D30G 1987 HF298=-65.44 kJ Webbook + 3 A 5/05 C 1.00H 3.00O 2.00N 1.00 0.00 0 61.0400600 -65440.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 +-3.801988110D+03 2.672216436D+02-3.708653760D+00 1.278109805D-01-7.535889450D-04 + 2.269145168D-06-2.644279279D-09 0.000000000D+00-1.056725008D+04 3.897530560D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 +-1.854715404D+05 3.035414985D+03-1.322914698D+01 5.861069940D-02-6.055899770D-05 + 3.446379420D-08-8.295133910D-12 0.000000000D+00-2.397717073D+04 1.058722114D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 + 2.463159163D+06-1.152030048D+04 2.475345057D+01-2.248440888D-03 4.387795920D-07 +-4.763527040D-11 2.145761137D-15 0.000000000D+00 5.830156190D+04-1.299439359D+02 +CH3NO2_M NITRO-METHANE Burcat JPCRD 28 (1999) 63-130. + 3 T05/98 C 1.00H 3.00N 1.00O 2.00 0.00 0 61.0400600 -80751.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 + 2.290488249D+03-1.657608910D+02 9.197720250D+00-6.464094630D-02 4.266766850D-04 +-1.124264165D-06 1.182266851D-09 0.000000000D+00-1.073560287D+04-1.196579859D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 +-1.595508134D+05 2.883595876D+03-1.646692481D+01 7.153452360D-02-7.910251810D-05 + 4.700425000D-08-1.159527814D-11 0.000000000D+00-2.433520533D+04 1.174720561D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 + 2.379555215D+06-1.174112180D+04 2.532446635D+01-2.251056592D-03 4.280136970D-07 +-4.359774950D-11 1.838497622D-15 0.000000000D+00 5.726163170D+04-1.377641604D+02 +CH3NO2-_M Nitromethane anion HF298=-98.479+/-8. kJ Burcat G3B3 thermal electron + 2 T06/15 C 1.00H 3.00N 1.00O 2.00E 1.00 0 61.0406086 -98479.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13915.297 +-1.165502550D+05 1.963301977D+03-9.897125800D+00 5.856466820D-02-6.661134390D-05 + 4.107940090D-08-1.051003775D-11 0.000000000D+00-2.256114786D+04 8.114618520D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13915.297 + 2.305121391D+06-1.087719287D+04 2.472045311D+01-2.016783009D-03 3.769042850D-07 +-3.775687890D-11 1.567361943D-15 0.000000000D+00 5.008021890D+04-1.314480922D+02 +CH3N2 _M Methyl Diazine Radical CH3-N=N* Burcat G3B3 calc + 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 236216.088 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 + 1.344117811D+03-1.201496233D+02 8.141435870D+00-6.863713480D-02 5.464027640D-04 +-1.793017367D-06 2.299157722D-09 0.000000000D+00 2.736195737D+04-8.213353390D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 +-8.172011190D+04 1.405871778D+03-6.338521770D+00 3.873445470D-02-3.805245280D-05 + 2.168327837D-08-5.378535060D-12 0.000000000D+00 2.059000758D+04 6.139526100D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 + 3.637475820D+06-1.508396735D+04 2.701218317D+01-4.424729710D-03 9.281714940D-07 +-1.012492071D-10 4.490880240D-15 0.000000000D+00 1.178218493D+05-1.540288633D+02 +CH3N2_M C*H2-N=NH radical Burcat G3B3 calc HF298=79.46 kcal + 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 332448.088 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 +-1.469223743D+01-1.208445399D+01 4.741171630D+00-1.578519361D-02 1.375114064D-04 +-4.122032370D-07 5.947076010D-10 0.000000000D+00 3.866581310D+04 5.736199770D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 +-1.622416648D+05 3.069331730D+03-1.840570014D+01 7.473194500D-02-8.969946650D-05 + 5.728784990D-08-1.495261049D-11 0.000000000D+00 2.480450640D+04 1.271875938D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 + 2.096502543D+06-9.791088170D+03 2.055932547D+01-1.213497342D-03 2.486342670D-07 +-3.249618530D-11 1.727275715D-15 0.000000000D+00 9.626409830D+04-1.073647258D+02 +CH3N2_M Diaziridine C radical cyc(-CH*-NH-NH-) HF298=110.24 kcal Burcat G3B3 cal + 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 461256.712 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 +-3.697241230D+02 3.357177450D+01 2.795350547D+00 2.167770107D-02-2.022829939D-04 + 8.819200910D-07-1.163037989D-09 0.000000000D+00 5.408089960D+04 1.093344824D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 +-1.861450909D+05 3.858820180D+03-2.578964890D+01 1.003507198D-01-1.295814195D-04 + 8.651978050D-08-2.323964389D-11 0.000000000D+00 3.707952440D+04 1.636664101D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 + 2.121874558D+06-9.598302320D+03 2.031523990D+01-1.024336627D-03 1.240376973D-07 +-6.055635490D-12 5.540465910D-18 0.000000000D+00 1.106770692D+05-1.075636307D+02 +CH3N2_M Diaziridine N radical cyc(-CH2-NH-N*-) HF298=91.58 kcal Burcat G3B3 calc + 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 383158.168 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 +-6.674442450D+02 5.226152900D+01 2.353224976D+00 2.642910358D-02-2.228422301D-04 + 8.879025100D-07-1.084703799D-09 0.000000000D+00 4.463625320D+04 1.343926209D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 +-1.878336096D+05 3.899190360D+03-2.592091792D+01 9.960702570D-02-1.276661751D-04 + 8.503624360D-08-2.285605982D-11 0.000000000D+00 2.750882812D+04 1.653168436D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 + 2.135437562D+06-9.910780070D+03 2.077720214D+01-1.260598561D-03 1.832184519D-07 +-1.336776476D-11 3.614257360D-16 0.000000000D+00 1.030383416D+05-1.103319840D+02 +CH3N2O3_M radical H2C(OH)-N*-NO2 HF298=9.731 kcal Burcat G3B3 Radical (from RDX) + 3 T05/08 C 1.00H 3.00N 2.00O 3.00 0.00 0 91.0462000 40714.504 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 + 3.359711290D+03-2.015494428D+02 8.176657420D+00-1.643816812D-02 1.585427232D-04 +-2.405450173D-07 3.123817686D-12 0.000000000D+00 3.416666060D+03-6.026823180D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 +-1.278279134D+05 2.358150592D+03-1.305509654D+01 8.083693900D-02-9.393242780D-05 + 5.759205530D-08-1.448090900D-11 0.000000000D+00-7.945387620D+03 1.024308937D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 + 2.605103268D+06-1.278788243D+04 3.152480337D+01-2.567030672D-03 4.573292950D-07 +-4.311624220D-11 1.677074853D-15 0.000000000D+00 7.658374130D+04-1.674955442D+02 +CH3N3_M MethylAzyde Burcat G3B3 calc HF298=71.054 kcal HF0=74.004 kcal + 3 T11/04 C 1.00H 3.00N 3.00 0.00 0.00 0 57.0547400 297289.936 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 + 1.516652957D+03-4.039630460D+01 2.883357281D+00 4.072000060D-02-2.392920728D-04 + 9.009221320D-07-1.310772981D-09 0.000000000D+00 3.426164720D+04 1.014788763D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 +-1.253988841D+05 1.956105683D+03-7.562149490D+00 4.404050130D-02-4.146917750D-05 + 2.214744522D-08-5.106234540D-12 0.000000000D+00 2.481207919D+04 7.108813770D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 + 3.084116055D+06-1.326984576D+04 2.614117730D+01-2.501041740D-03 4.725655370D-07 +-4.789065320D-11 2.011068066D-15 0.000000000D+00 1.133127891D+05-1.436553344D+02 +CH3O_M METHOXY RADICAL IUPAC Task Group on Selected Radicals B. Ruscic + 3 IU1/03 C 1.00H 3.00O 1.00 0.00 0.00 0 31.0339200 21000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 + 1.910973764D+00-6.962182440D+00 4.553523240D+00-5.828177080D-03 8.757814120D-06 + 1.256226091D-07-2.238275504D-10 0.000000000D+00 1.247602290D+03 2.893765703D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 +-1.057519107D+05 2.138493348D+03-1.215543272D+01 5.340655230D-02-6.333812720D-05 + 4.083929500D-08-1.090121013D-11 0.000000000D+00-8.278832600D+03 9.056436340D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 + 1.845883070D+06-8.746400530D+03 1.824227899D+01-1.764629503D-03 3.401801800D-07 +-3.497799390D-11 1.484461558D-15 0.000000000D+00 5.286279160D+04-9.509355440D+01 +CH3O+_M MethylOxoniumylidene cation HF298=1061.18+/-0.7 kJ REF=Ruscic ATcT D + 2 T 5/15 C 1.00H 3.00O 1.00E -1.00 0.00 0 31.0333714 1061180.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10390.883 + 2.068870240D+05-1.427806714D+03 3.839651730D+00 1.568326458D-02-1.512085810D-05 + 9.038061350D-09-2.413605909D-12 0.000000000D+00 1.347338661D+05-1.823975591D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10390.883 + 2.020318416D+06-9.276310460D+03 1.866686935D+01-1.951567722D-03 3.849879870D-07 +-4.045469910D-11 1.751108298D-15 0.000000000D+00 1.813709815D+05-9.888431240D+01 +CH3O-_M Methoxy Radical anion HF298=-136.44+/-0.36 kJ REF=Ruscic ATcT C + 3 T06/11 C 1.00H 3.00O 1.00E 1.00 0.00 0 31.0344686 -136440.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 +-8.387756150D+02 5.581081840D+01 2.530317508D+00 1.949031244D-02-1.360189570D-04 + 4.645598820D-07-5.793803820D-10 0.000000000D+00-1.780159568D+04 9.533430300D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 +-1.899557518D+05 2.923532236D+03-1.205718514D+01 3.459000130D-02-1.733577458D-05 +-5.802840050D-10 2.292257481D-12 0.000000000D+00-3.149343146D+04 9.441139710D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 + 1.668933416D+06-9.673056930D+03 1.973214222D+01-2.581575216D-03 5.560418720D-07 +-6.277604150D-11 2.882212029D-15 0.000000000D+00 3.854063310D+04-1.082231319D+02 +CH2OH_M HYDROXYMETHYL RADICAL IUPAC Task Group on Selected Radicals B. Ruscic + 2 IU2/03 C 1.00H 3.00O 1.00 0.00 0.00 0 31.0339200 -17000.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11781.000 +-1.560076238D+05 2.685446279D+03-1.342022420D+01 5.757139470D-02-7.284449990D-05 + 4.836648860D-08-1.293492601D-11 0.000000000D+00-1.587198632E+04 9.963033700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11781.000 + 2.250349506D+06-8.173186060D+03 1.599639179D+01-8.704133720D-04 6.069183950D-08 + 4.408349460D-12-5.702309500D-16 0.000000000D+00 4.654935208D+04-7.835158450D+01 +CH2OH-_M HydroxyMethyl anion RUSCIC ATcT D HF298=-3.0+/-1.8 kJ + 2 T05/15 C 1.00H 3.00O 1.00E 1.00 0.00 0 31.0344686 -3000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11420.014 + 6.669078100D+04-2.158266904D+02 1.212217975D+00 1.941234380D-02-1.892967745D-05 + 1.100187617D-08-2.777069612D-12 0.000000000D+00 1.513171527D+01 1.631863996D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11420.014 + 2.156873296D+06-8.760802860D+03 1.747622725D+01-1.301662946D-03 2.189989685D-07 +-1.982529153D-11 7.465588800D-16 0.000000000D+00 5.104188260D+04-8.940992590D+01 +CHOH2+_M Methylidene Oxonium HF298=1042.05+/-8.0 kJ REF=Burcat G3B3 + 2 T 5/15 C 1.00H 3.00O 1.00E -1.00 0.00 0 31.0333714 1042050.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10759.564 + 1.428458592D+05-1.120852891D+03 4.319181700D+00 1.445440254D-02-1.649605531D-05 + 1.137802933D-08-3.216279680D-12 0.000000000D+00 1.303889267D+05-3.345072900D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10759.564 + 2.720376472D+06-9.904375440D+03 1.772373769D+01-1.250470282D-03 1.858728016D-07 +-1.430310083D-11 4.333978300D-16 0.000000000D+00 1.847328598D+05-9.307804790D+01 +CH3OS_M HOCH2S* Methanolthio radical HF298=-8.09+/-2 kcal Burcat G3B3 + 3 T04/14 C 1.00H 3.00S 1.00O 1.00 0.00 0 63.0999200 -33848.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12594.360 +-3.459806010D+03 2.237985367D+02-1.264230177D+00 5.178894040D-02-1.805956979D-04 + 4.040182550D-07-3.376048540D-10 0.000000000D+00-6.324994520D+03 3.085504944D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12594.360 +-1.126290289D+05 1.994228779D+03-1.050285929D+01 5.668219520D-02-6.817051450D-05 + 4.380010330D-08-1.148273190D-11 0.000000000D+00-1.467786626D+04 8.489475270D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12594.360 + 2.304346525D+06-9.599788270D+03 2.051494955D+01-1.166379950D-03 1.662322386D-07 +-1.187984487D-11 3.123072632D-16 0.000000000D+00 5.161169190D+04-1.043407742D+02 +CH3O2_M Methyl Peroxy Rad HF298=2.854 kcal Burcat G3B3 + 3 T04/10 C 1.00H 3.00O 2.00 0.00 0.00 0 47.0333200 11941.136 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 + 2.392287190D+03-1.680575528D+02 7.912698840D+00-3.364130590D-02 2.248714479D-04 +-6.730518350D-07 8.749795820D-10 0.000000000D+00 4.708359800D+02-1.015337279D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 +-2.067076911D+05 3.503240510D+03-1.809112246D+01 6.980889960D-02-7.930231480D-05 + 4.833925740D-08-1.213846797D-11 0.000000000D+00-1.631525689D+04 1.271904376D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 + 2.565549487D+06-1.096326104D+04 2.175087441D+01-1.706046414D-03 2.913086519D-07 +-2.665127870D-11 1.010781769D-15 0.000000000D+00 6.543590250D+04-1.163034654D+02 +CH3OO+_M cation HF298=1008.7/-2.27 kJ REF=ATcT C 2011 + 2 T08/11 C 1.00H 3.00O 2.00E -1.00 0.00 0 47.0327714 1008700.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12421.947 +-3.342193600D+04 1.238034115D+03-6.861173810D+00 4.353936020D-02-4.649041830D-05 + 2.743456372D-08-6.783684470D-12 0.000000000D+00 1.146223139D+05 6.315186490D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12421.947 + 2.581746934D+06-1.106156450D+04 2.214219658D+01-1.940108306D-03 3.543648950D-07 +-3.479541940D-11 1.419371133D-15 0.000000000D+00 1.858318552D+05-1.186710802D+02 +CH3O2_M Methyl Peroxy Rad anion HF298=-106.6+/-1. kJ REF=ATcT C 2011 + 3 T04/10 C 1.00H 3.00O 2.00 0.00 0.00 0 47.0333200 11941.136 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 + 2.392287190D+03-1.680575528D+02 7.912698840D+00-3.364130590D-02 2.248714479D-04 +-6.730518350D-07 8.749795820D-10 0.000000000D+00 4.708359800D+02-1.015337279D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 +-2.067076911D+05 3.503240510D+03-1.809112246D+01 6.980889960D-02-7.930231480D-05 + 4.833925740D-08-1.213846797D-11 0.000000000D+00-1.631525689D+04 1.271904376D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 + 2.565549487D+06-1.096326104D+04 2.175087441D+01-1.706046414D-03 2.913086519D-07 +-2.665127870D-11 1.010781769D-15 0.000000000D+00 6.543590250D+04-1.163034654D+02 +CH2PH_M Methylenephosphine HF298=28.317+/-2 kcal REF=Burcat G3B3 + 3 T 6/16 C 1.00H 3.00P 1.00 0.00 0.00 0 46.0082810 118478.328 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10640.406 +-1.942443471D+02 2.212371455D+01 3.095196936D+00 1.760822619D-02-1.719921984D-04 + 7.689394010D-07-1.033917605D-09 0.000000000D+00 1.290869809D+04 9.265589220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10640.406 +-1.781085631D+04 1.022787022D+03-7.767567320D+00 4.821376540D-02-6.348722250D-05 + 4.449373050D-08-1.259166521D-11 0.000000000D+00 9.014292120D+03 6.483518800D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10640.406 + 1.890068966D+06-8.249862180D+03 1.727816527D+01-1.239240404D-03 2.040143377D-07 +-1.776100087D-11 6.320006780D-16 0.000000000D+00 6.203513490D+04-8.719683590D+01 +CH3S_M Radical G3B3 Burrcat HF298=29.032 kcal + 3 T11/76 C 1.00H 3.00S 1.00 0.00 0.00 0 47.1005200 121469.888 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 + 3.013180860D+03-2.038552136D+02 9.356310980D+00-6.786619810D-02 4.114015490D-04 +-1.000783116D-06 8.822558850D-10 0.000000000D+00 1.393110959D+04-1.583012683D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 + 2.174295247D+04-2.388165438D+02 3.413438230D+00 1.072269805D-02-5.540133410D-06 + 1.928049677D-09-4.729546510D-13 0.000000000D+00 1.459404596D+04 6.016664060D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 + 2.193331748D+06-9.362393260D+03 1.849692358D+01-1.792091386D-03 3.287800450D-07 +-3.185932750D-11 1.332903666D-15 0.000000000D+00 6.940179460D+04-9.609908000D+01 +CH3SS_M radical HF298=19.121+/-2 kcal Burcat G3B3 calc + 3 T09/09 C 1.00H 3.00S 2.00 0.00 0.00 0 79.1665200 80002.264 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 +-9.702118990D+02 1.405592371D+02-1.810817658D+00 9.393380260D-02-5.746682540D-04 + 1.969915339D-06-2.624347568D-09 0.000000000D+00 7.594769890D+03 3.114469418D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 +-2.549876880D+04 6.968836120D+02-3.040202931D+00 4.158699400D-02-5.465101850D-05 + 3.842359830D-08-1.085785467D-11 0.000000000D+00 5.035977960D+03 4.430764820D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 + 2.334911222D+06-9.223883370D+03 2.012106913D+01-1.284261427D-03 2.009249929D-07 +-1.639486234D-11 5.353596820D-16 0.000000000D+00 6.335531320D+04-9.888129590D+01 +CH4+_M ATcT C 2011 HF298=1149.992+/-0.26 kJ + 2 T 6/09 C 1.00H 4.00E -1.00 0.00 0.00 0 16.0419114 1149992.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10924.544 + 1.203414040D+04-4.245382800D+01 2.306077092D+00 1.300051318D-02-1.180280531D-05 + 8.840524260D-09-2.992792730D-12 0.000000000D+00 1.374165363D+05 6.999393910D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10924.544 + 3.048277403D+06-1.166010867D+04 1.978045935D+01-2.227470035D-03 4.206600540D-07 +-4.249772860D-11 1.776439892D-15 0.000000000D+00 2.083916587D+05-1.124802800D+02 +CH4-_M Hf298=-3.09+/-4. kJ ATcT C 2011 + 2 T 7/11 C 1.00H 4.00E 1.00 0.00 0.00 0 16.0430086 -3090.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10600.327 +-8.273455180D+04 1.142603483D+03-3.417600410D+00 2.210776072D-02-1.042047409D-05 +-3.348114890D-10 1.188239032D-12 0.000000000D+00-7.030724590D+03 4.028404470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10600.327 + 1.091978824D+06-7.496557090D+03 1.817875876D+01-1.965011026D-03 4.183939730D-07 +-4.670204400D-11 2.121294010D-15 0.000000000D+00 4.081346270D+04-9.809629260D+01 +CH3NH_M Methyl amine radical HF298=42.676+/-2. kcal REF=Burcat G3B3 + 3 T03/10 C 1.00H 4.00N 1.00 0.00 0.00 0 30.0492000 178556.384 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 +-3.820538280D+03 2.685709436D+02-3.184729870D+00 8.891905070D-02-5.053452920D-04 + 1.473845487D-06-1.625643992D-09 0.000000000D+00 1.924618785D+04 3.340050560D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 +-1.911590140D+05 3.293007880D+03-1.726013755D+01 6.498373390D-02-7.377891920D-05 + 4.626350320D-08-1.205073735D-11 0.000000000D+00 4.895775770D+03 1.200741202D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 + 3.409112010D+06-1.352972207D+04 2.320719906D+01-2.169503709D-03 3.757244510D-07 +-3.485859480D-11 1.340733006D-15 0.000000000D+00 1.022585909D+05-1.319912488D+02 +CH3NH-_M Methyl Amine radical anion HF298=128.601+/-0.78 kJ ATcT C 2011 + 2 T08/11 C 1.00H 4.00N 1.00E 1.00 0.00 0 30.0497486 128601.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.246 +-1.402998999D+05 2.523930232D+03-1.243353585D+01 4.695106160D-02-4.108445030D-05 + 2.002020031D-08-4.264983650D-12 0.000000000D+00 2.561811788D+03 9.444969230D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.246 + 2.644861528D+06-1.265194196D+04 2.381149390D+01-2.719482952D-03 5.419526160D-07 +-5.746802230D-11 2.507329860D-15 0.000000000D+00 8.905887820D+04-1.352223683D+02 +CH3N3O4_M Methyl dinitramine CH3N(NO2)2 HF298=95.793+/-8. kJ Burcat G3B3 + 3 T 4/13 C 1.00H 3.00N 3.00O 4.00 0.00 0 121.0523400 95792.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22308.630 +-8.060679740D+02 1.378902092D+02-8.416546960D-01 1.231838663D-01-7.377175970D-04 + 2.684035230D-06-3.729995310D-09 0.000000000D+00 8.462491830D+03 3.018353407D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22308.630 +-1.438849508D+05 2.773702478D+03-1.559354042D+01 9.911251600D-02-1.141875824D-04 + 6.936900540D-08-1.737297772D-11 0.000000000D+00-3.640956400D+03 1.175653458D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22308.630 + 2.696427826D+06-1.514354405D+04 3.982260710D+01-4.179363690D-03 8.471637030D-07 +-8.995983780D-11 3.907099880D-15 0.000000000D+00 9.474155200D+04-2.171496563D+02 + CH2NH2_M Methylene Amine Hf298=148.743+/-1 kJ ATcT C 2011 + 3 T 8/11 C 1.00H 4.00N 1.00 0.00 0.00 0 30.0492000 148743.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.117 + 8.007265110D+02-6.470394380D+01 6.043732830D+00-3.101146474D-02 2.182935807D-04 +-5.457715900D-07 5.554205150D-10 0.000000000D+00 1.672636606D+04-2.173284257D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.117 +-7.345663930D+04 1.503968096D+03-8.484052030D+00 4.798561780D-02-5.722493840D-05 + 3.760257480D-08-1.008589320D-11 0.000000000D+00 9.906931030D+03 7.009616570D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.117 + 3.526590080D+06-1.275202446D+04 2.159878940D+01-1.293222568D-03 1.503421198D-07 +-6.607464540D-12-4.667439380D-17 0.000000000D+00 9.480049710D+04-1.195585776D+02 + CH2NH2+_M Methylene Amine cation Hf298=758.317+/-1.75 kJ ATcT C 2011 + 2 T 8/11 C 1.00H 4.00N 1.00E -1.00 0.00 0 30.0486514 758317.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10321.597 +-5.638469990D+04 1.986703094D+03-1.294010342D+01 5.415179860D-02-5.927049840D-05 + 3.589541860D-08-9.011132760D-12 0.000000000D+00 8.160368690D+04 9.396916310D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10321.597 + 3.824072960D+06-1.433032886D+04 2.281599513D+01-1.801685539D-03 2.677497261D-07 +-2.062962885D-11 6.272470490D-16 0.000000000D+00 1.777494291D+05-1.314985824D+02 + CH2NH2-_M Aminomethyl radical anion HF298=194.92+/-2.8 kJ REF=Ruscic ATcT D 2013 + 2 T 3/16 C 1.00H 4.00N 1.00E 1.00 0.00 0 30.0497486 194920.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12053.130 + 7.026634710D+04-1.693598912D+01-6.694656410D-01 2.560766197D-02-2.324217626D-05 + 1.304343686D-08-3.280153130D-12 0.000000000D+00 2.301805933D+04 2.681062859D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12053.130 + 3.253584590D+06-1.308516565D+04 2.325510841D+01-2.289467700D-03 4.179216980D-07 +-4.102006810D-11 1.672866595D-15 0.000000000D+00 1.012255505D+05-1.303229348D+02 +CH4N2_M NH=CH-NH2 AminoMethenImin HF298=11.894+/-2 kcal Burcat G3B3 + 3 T02/16 C 1.00H 4.00N 2.00 0.00 0.00 0 44.0559400 49764.496 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11999.885 + 2.136724555D+03-1.652880103D+02 9.032789750D+00-7.478549960D-02 5.362295190D-04 +-1.548756615D-06 1.775717448D-09 0.000000000D+00 5.053166600D+03-1.227552196D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11999.885 +-1.184278270D+05 2.196037921D+03-1.298451581D+01 6.323487430D-02-6.981660530D-05 + 4.120682720D-08-9.999833210D-12 0.000000000D+00-5.323233190D+03 9.566995530D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11999.885 + 2.671019390D+06-1.159504558D+04 2.379332223D+01-1.317956091D-03 1.784937351D-07 +-1.173377572D-11 2.573443603D-16 0.000000000D+00 7.320314350D+04-1.299839309D+02 +CH4N2_M diaziridine cyc(-CH2-NH-NH-) HF298=57.24 kcal Burcat G3B3 + 3 T01/07 C 1.00H 4.00N 2.00 0.00 0.00 0 44.0559400 239504.712 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 +-1.022119827D+03 7.568447370D+01 1.742439623D+00 3.443039940D-02-2.779744342D-04 + 1.075911193D-06-1.335062712D-09 0.000000000D+00 2.728033944D+04 1.469408450D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 +-2.873214092D+05 5.440517110D+03-3.466570200D+01 1.210788650D-01-1.491689531D-04 + 9.639962470D-08-2.528717422D-11 0.000000000D+00 2.937413788D+03 2.130237135D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 + 3.119250969D+06-1.366204042D+04 2.554066528D+01-1.720508791D-03 2.503976502D-07 +-1.841754847D-11 5.089550260D-16 0.000000000D+00 1.087336221D+05-1.463592842D+02 +CH4N2O_M Urea (NH2)2C=O HF298=-55.449 kcal Burcat G3B3 + 3 T 2/06 C 1.00H 4.00N 2.00O 1.00 0.00 0 60.0553400 -231998.616 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 + 2.590544549D+03-2.427510692D+02 1.277522615D+01-1.523063576D-01 1.255384873D-03 +-4.056793540D-06 4.965094140D-09 0.000000000D+00-2.895415711D+04-2.185356590D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 +-1.381906383D+04 2.989664058D+02-2.552549394D+00 5.232504790D-02-6.197739630D-05 + 3.776873650D-08-9.193467430D-12 0.000000000D+00-3.073997371D+04 3.835316730D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 + 2.261421044D+06-9.627562180D+03 2.458657805D+01-5.806759890D-04 8.066983820D-09 + 8.384761890D-12-6.940587460D-16 0.000000000D+00 2.635874331D+04-1.257046093D+02 +CH4N4O2_M nitroguanidin Chem Abst. NH2-C(NH-NO2)=NH HF298=21.34 kcal� + 3 T 2/06 C 1.00H 4.00N 4.00O 2.00 0.00 0 104.0682200 89294.928 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 + 1.535304236D+03-2.041550003D+02 1.145138862D+01-9.762952420D-02 8.755085280D-04 +-2.738693954D-06 3.332211620D-09 0.000000000D+00 8.949285180D+03-1.499253657D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 +-1.356809299D+05 2.658746845D+03-1.821892056D+01 1.116435833D-01-1.303983574D-04 + 7.744834590D-08-1.858755514D-11 0.000000000D+00-3.386346280D+03 1.269036072D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 + 1.841834893D+06-1.204022215D+04 3.688438480D+01-2.707564464D-03 4.733214340D-07 +-4.320642820D-11 1.614032953D-15 0.000000000D+00 7.423148000D+04-1.973482188D+02 +CH4N4O2_M nitroguanidin (NH2)2C=N-NO2 Webbook Burcat - G3B3 HF298=11.511 kcal + 3 T 2/06 C 1.00H 4.00N 4.00O 2.00 0.00 0 104.0682200 48162.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 + 1.394495694D+03-2.092099483D+02 1.279055748D+01-1.548374326D-01 1.421056811D-03 +-4.771509470D-06 6.069230140D-09 0.000000000D+00 4.090027940D+03-1.839695234D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 +-8.520426570D+04 1.554276255D+03-1.143409005D+01 9.388423630D-02-1.064110188D-04 + 6.096286060D-08-1.402841642D-11 0.000000000D+00-3.286392160D+03 8.803959820D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 + 1.568443066D+06-1.081318863D+04 3.520711460D+01-1.773739415D-03 2.752212780D-07 +-2.189535680D-11 6.879662340D-16 0.000000000D+00 6.186474730D+04-1.865512392D+02 +CH3OH_M Methyl alcohol Shimanouchi HF298=-201.0 kJ NIST 2003 + 3 T06/02 C 1.00H 4.00O 1.00 0.00 0.00 0 32.0418600 -201000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 + 5.514179570D+02-2.884594544D+01 4.520937250D+00 8.059475040D-03-8.756141560D-05 + 3.395731330D-07-3.682772360D-10 0.000000000D+00-2.543928883D+04 2.304530450D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 +-2.309816277D+05 3.960879410D+03-2.067161305D+01 7.011014720D-02-7.783114080D-05 + 4.743710360D-08-1.203193583D-11 0.000000000D+00-4.387018130D+04 1.408689123D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 + 3.291267750D+06-1.320371551D+04 2.235944200D+01-2.015660348D-03 3.408297480D-07 +-3.086243963D-11 1.157693293D-15 0.000000000D+00 5.465578730D+04-1.259283514D+02 +CH4O+_M CH3OH+ Methanol cation HF298=852.493+/-0.33 ATcT C 2011 thermal elect + 2 T 3/16 C 1.00H 4.00O 1.00E -1.00 0.00 0 32.0413114 852493.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11546.363 + 8.275818840D+04 3.478675290D+02-4.735357810D+00 3.731199140D-02-4.051894960D-05 + 2.500501740D-08-6.471708180D-12 0.000000000D+00 1.008913890D+05 4.972680920D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11546.363 + 3.230217700D+06-1.279897049D+04 2.233308699D+01-2.073593466D-03 3.638819270D-07 +-3.435281180D-11 1.349034639D-15 0.000000000D+00 1.788159565D+05-1.231561300D+02 +CH3OH-_M Methanol anion Hf298=39.37+/-2.95 kJ Ruscic ATcT C 2011 + 2 T 7/11 C 1.00H 4.00O 1.00E 1.00 0.00 0 32.0424086 39370.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14988.348 +-6.401817180D+04 1.195904641D+03-2.585924855D+00 2.765121650D-02-2.143828995D-05 + 9.231081800D-09-1.789050232D-12 0.000000000D+00-2.579412859D+03 4.840545680D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14988.348 + 1.933173634D+06-9.576613740D+03 2.164611833D+01-2.205248240D-03 4.499375160D-07 +-4.859937940D-11 2.151580927D-15 0.000000000D+00 5.919349300D+04-1.071997123D+02 +CH2OH2_M Methylene Oxonium Radical HF298=149.2+/-4.1 kJ REF=Ruscic ATcT D + 3 T11/14 C 1.00H 4.00O 1.00 0.00 0.00 0 32.0418600 149200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13329.047 + 2.094991348D+03-1.330716510D+02 6.811876530D+00-2.429096921D-02 2.075357743D-04 +-5.939268210D-07 6.606655200D-10 0.000000000D+00 1.678831321D+04-6.056650810D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13329.047 +-2.558114039D+04 5.175446930D+02-5.889761550D-01 2.877401701D-02-3.342752470D-05 + 2.261533698D-08-6.289658970D-12 0.000000000D+00 1.406026856D+04 2.889148397D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13329.047 + 3.332401150D+06-1.163244002D+04 2.076537093D+01-9.737214120D-04 8.318341460D-08 + 7.367026780D-13-3.730485830D-16 0.000000000D+00 8.809245080D+04-1.101318504D+02 +CH2OH2+_M Methylene Oxonium HF298=825.9+/-4.5 kJ REF=Ruscic ATcT D 2013 + 2 T11/14 C 1.00H 4.00O 1.00E -1.00 0.00 0 32.0413114 825900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11986.709 + 1.413299794D+05-1.065611132D+03 3.778501220D+00 2.135573872D-02-2.594840749D-05 + 1.819107148D-08-5.107791650D-12 0.000000000D+00 1.039977770D+05 9.524260890D-02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11986.709 + 3.687063510D+06-1.266028716D+04 2.138638514D+01-1.192350670D-03 1.285081063D-07 +-4.351632920D-12-1.361234621D-16 0.000000000D+00 1.761378753D+05-1.170596610D+02 +CH4OS_M HOCH2SH Methanol-thiol Hf298=-42.499+/-2 kcal Burcat G3B3 + 3 T04/14 C 1.00H 4.00S 1.00O 1.00 0.00 0 64.1078600 -177815.816 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13545.774 +-4.786059230D+03 3.081186378D+02-3.173559810D+00 6.831060960D-02-2.018390996D-04 + 2.980037391D-07-2.664089117D-11 0.000000000D+00-2.403509364D+04 3.839921750D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13545.774 +-1.132949519D+05 1.993766289D+03-1.068238037D+01 6.146214920D-02-7.320438790D-05 + 4.739629460D-08-1.259852595D-11 0.000000000D+00-3.211368260D+04 8.471487640D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13545.774 + 3.026886617D+06-1.247107827D+04 2.514576559D+01-1.690297886D-03 2.631160012D-07 +-2.147736800D-11 7.062619670D-16 0.000000000D+00 5.153961150D+04-1.365971307D+02 +CH4O2_M PEROXYMETHANE Matthews et al. J Chem Phys 122,(2005),#221101 + 3 A 7/05 C 1.00H 4.00O 2.00 0.00 0.00 0 48.0412600 -126732.825 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 +-3.939764900D+03 3.098182533D+02-5.062558900D+00 1.147387035D-01-5.525221150D-04 + 1.401229153D-06-1.228942379D-09 0.000000000D+00-1.790501689D+04 4.349345460D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 +-9.736691770D+04 2.337235994D+03-1.625907657D+01 8.980320610D-02-1.299073123D-04 + 9.569386090D-08-2.775644010D-11 0.000000000D+00-2.705767639D+04 1.113211644D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 + 2.705390817D+06-1.065979284D+04 2.274146121D+01-1.089528050D-03 1.208346793D-07 +-4.116439250D-12-1.422616140D-16 0.000000000D+00 4.700172430D+04-1.188417443D+02 +CH4O2_M Methane-diol HOCH2OH Hf298=-392.61+/-1 kJ ATcT D 2013 + 3 T04/14 C 1.00H 4.00O 2.00 0.00 0.00 0 48.0412600 -392610.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12268.873 +-4.873194120D+02-1.187434223D+01 5.879126660D+00-5.032327290D-02 5.181887910D-04 +-1.929480326D-06 2.726325819D-09 0.000000000D+00-4.870854390D+04 7.253459840D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12268.873 +-2.117032889D+05 3.551008150D+03-1.980022885D+01 8.003138260D-02-9.267529710D-05 + 5.730412370D-08-1.448724124D-11 0.000000000D+00-6.510345880D+04 1.339015181D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12268.873 + 3.267464600D+06-1.313682451D+04 2.477870151D+01-1.352262065D-03 1.630777117D-07 +-8.142989230D-12 2.971097011D-17 0.000000000D+00 3.024855279D+04-1.385403437D+02 +CH3SH_M methyl mercaptane (methanethiol) HF298=-4.882 kcal Burcat G3B3 calc + 3 T12/08 C 1.00H 4.00S 1.00 0.00 0.00 0 48.1084600 -20426.288 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 +-2.760936815D+03 2.047184732D+02-1.734320788D+00 7.284914890D-02-4.088733050D-04 + 1.268070180D-06-1.522412240D-09 0.000000000D+00-4.532225470D+03 2.924935614D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 +-8.612614480D+04 1.579763734D+03-7.275685780D+00 4.152944360D-02-4.648547250D-05 + 3.005892290D-08-8.170545730D-12 0.000000000D+00-1.106788510D+04 6.615427880D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 + 3.287697000D+06-1.278681461D+04 2.243444644D+01-2.126234947D-03 3.753285050D-07 +-3.551638490D-11 1.394120322D-15 0.000000000D+00 7.393340730D+04-1.235419378D+02 +CH4S2_M MethaneDithyol HS-CH2-SH Hf298=5.54+/-2. kcal Burcat G3B3 + 3 T11/13 C 1.00H 4.00S 2.00 0.00 0.00 0 80.1744600 23179.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.492 +-2.469035893D+03 2.679822345D+02-6.029895280D+00 1.583527307D-01-9.898262980D-04 + 3.300332400D-06-4.248304740D-09 0.000000000D+00 2.271342770D+02 4.593230840D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.492 +-1.310696583D+04 6.803958660D+02-3.976728710D+00 5.045745020D-02-6.509234410D-05 + 4.584837580D-08-1.312745584D-11 0.000000000D+00-1.699096330D+03 4.705200450D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.492 + 2.712240079D+06-1.170187809D+04 2.544028019D+01-1.996966126D-03 3.553996810D-07 +-3.382199250D-11 1.332512154D-15 0.000000000D+00 7.039904550D+04-1.354306812D+02 +CH4S3_M MethaneTriTyol CH(SH)3 Hf298=13.88+/-2 kcal Burcat G3B3 + 3 T11/13 C 1.00H 4.00S 3.00 0.00 0.00 0 112.2404600 58073.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18727.507 +-8.818062670D+03 7.304896740D+02-1.863325274D+01 3.095395195D-01-1.715957728D-03 + 5.116720040D-06-6.109315340D-09 0.000000000D+00 2.508670419D+03 9.797317090D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18727.507 + 4.766184840D+04-5.312437030D+02 4.373869250D+00 4.142333760D-02-5.718342220D-05 + 4.262875480D-08-1.272687574D-11 0.000000000D+00 7.453089780D+03 2.011493869D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18727.507 + 2.370555340D+06-1.084128130D+04 2.813069553D+01-1.950326325D-03 3.556983040D-07 +-3.465649970D-11 1.396785754D-15 0.000000000D+00 6.786569710D+04-1.456002665D+02 +CH5+_M cation Hf298=917.22+/-0.5 ATcT C 2011 + 2 T 8/11 C 1.00H 5.00E -1.00 0.00 0.00 0 17.0498514 917220.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.267 + 4.927836530D+05-6.160713220D+03 3.431382380D+01-7.051480570D-02 8.838755830D-05 +-4.819176300D-08 9.939258800D-12 0.000000000D+00 1.392827872D+05-1.700507388D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.267 + 9.099090910D+06-2.776533494D+04 3.057843630D+01-4.315758190D-03 7.340005670D-07 +-6.681137330D-11 2.519343207D-15 0.000000000D+00 2.869383605D+05-1.974787985D+02 +CH5N_M CH3NH2 Methyl-Amine Hf298=-20.91+/-0.53 kJ Ruscic ATcT D 2013 + 3 T04/14 C 1.00H 5.00N 1.00 0.00 0.00 0 31.0571400 -20910.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11570.419 +-3.868443330D+03 2.724787466D+02-3.330064050D+00 9.202811070D-02-5.431485600D-04 + 1.695606526D-06-2.037506653D-09 0.000000000D+00-4.778126740D+03 3.388326510D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11570.419 +-2.691092021D+05 4.483576870D+03-2.415559326D+01 8.295172480D-02-9.024817400D-05 + 5.325117670D-08-1.303034851D-11 0.000000000D+00-2.474979000D+04 1.582906025D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11570.419 + 3.665099570D+06-1.516416698D+04 2.649685492D+01-2.389738565D-03 4.118336590D-07 +-3.809186390D-11 1.462627193D-15 0.000000000D+00 8.742046090D+04-1.547681570D+02 +CH3NH2+_M methyl amine anion HF298=859.387+/-2.28 kJ ATcT C 2011 + 2 T08/11 C 1.00H 5.00N 1.00E -1.00 0.00 0 31.0565914 859387.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12275.120 + 4.205822590D+04 9.385482960D+02-8.254265570D+00 4.812593360D-02-5.221166460D-05 + 3.225851440D-08-8.325818420D-12 0.000000000D+00 9.887693480D+04 6.885030690D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12275.120 + 4.480030750D+06-1.679358934D+04 2.690547300D+01-2.369449547D-03 3.825819280D-07 +-3.290582000D-11 1.164953449D-15 0.000000000D+00 2.047681705D+05-1.566573934D+02 +CH3NH2-_M methyl amine anion HF298=48.65+/-3.85 kJ ATcT C 2011 + 2 T08/11 C 1.00H 5.00N 1.00E 1.00 0.00 0 31.0576886 48650.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12040.101 + 7.045452930D+04 4.192756040D+02-5.562345080D+00 4.230109510D-02-3.875150460D-05 + 1.985265015D-08-4.451161630D-12 0.000000000D+00 3.782157090D+03 5.253865850D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12040.101 + 2.443773302D+06-1.279265515D+04 2.656391086D+01-2.853593240D-03 5.760107610D-07 +-6.169549020D-11 2.713013585D-15 0.000000000D+00 7.884998820D+04-1.503913497D+02 +CH5N2_M CH3N*NH2 Methyl Hydrazine radical Burcat G3B3 calc HF298=50.502 kcal + 3 T02/07 C 1.00H 5.00N 2.00 0.00 0.00 0 45.0638800 211300.368 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 +-3.816436270D+03 2.749990944D+02-3.380559380D+00 8.575955440D-02-3.787271170D-04 + 9.800276950D-07-9.502003820D-10 0.000000000D+00 2.288975918D+04 3.785785260D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 +-1.796886915D+05 3.239005030D+03-1.904630749D+01 8.665866650D-02-1.077118905D-04 + 7.161442980D-08-1.932572249D-11 0.000000000D+00 9.002403220D+03 1.299315429D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 + 3.915515570D+06-1.532761451D+04 2.832098924D+01-1.918203675D-03 2.774605967D-07 +-2.020264494D-11 5.476022370D-16 0.000000000D+00 1.163193637D+05-1.601603306D+02 +CH5N2_M CH2*NHNH2 Methyl Hydrazine radical Burcat G3B3 calc + 3 T02/07 C 1.00H 5.00N 2.00 0.00 0.00 0 45.0638800 269236.216 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 +-4.673717360D+03 3.268654720D+02-4.478160160D+00 9.559126000D-02-4.289940980D-04 + 1.203890304D-06-1.351106191D-09 0.000000000D+00 2.963772729D+04 4.370164270D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 +-8.947114770D+04 1.778350190D+03-1.083964859D+01 6.850397420D-02-8.753549690D-05 + 5.984906350D-08-1.645391626D-11 0.000000000D+00 2.279899933D+04 8.470948390D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 + 4.160437190D+06-1.516194749D+04 2.750027999D+01-1.429328992D-03 1.472731222D-07 +-3.580912960D-12-2.778897946D-16 0.000000000D+00 1.231399048D+05-1.530193136D+02 +CH5N3_M guanidin (NH2)2C=NH Burcat G3B3 HF298=6.676 kcal + 3 T 2/06 C 1.00H 5.00N 3.00 0.00 0.00 0 59.0706200 27932.384 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 + 1.431692773D+03-1.498224979D+02 9.802935930D+00-1.049372527D-01 8.768514890D-04 +-2.734667243D-06 3.292859100D-09 0.000000000D+00 2.072203105D+03-1.051927368D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 +-1.024114154D+05 2.045097462D+03-1.479615324D+01 8.707518610D-02-1.054342525D-04 + 6.589795720D-08-1.652378946D-11 0.000000000D+00-7.285822850D+03 1.045898750D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 + 3.031806912D+06-1.253558295D+04 2.815566404D+01-4.344385210D-04-7.646103720D-08 + 2.210810608D-11-1.462421051D-15 0.000000000D+00 7.541639560D+04-1.524655753D+02 +CH5O+_M CH3OH2+ Methyl Oxonium Rydberg Cation HF298=583.706+/-8 kJ Burcat G3B3 + 2 T11/14 C 1.00H 5.00O 1.00E -1.00 0.00 0 33.0492514 583706.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.427 +-4.233105620D+04 1.596610796D+03-1.013645591D+01 5.240917950D-02-5.719142760D-05 + 3.519996590D-08-8.994265480D-12 0.000000000D+00 6.209719970D+04 7.889055960D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.427 + 4.673330070D+06-1.693405372D+04 2.683225814D+01-1.990149857D-03 2.789742497D-07 +-1.958610323D-11 5.033278790D-16 0.000000000D+00 1.728982407D+05-1.574978171D+02 +CH5OP_M CH3OPH2 HF298=-40.260+/-2 kcal Burcat G3B3 + 3 T 8/16 C 1.00H 5.00P 1.00O 1.00 0.00 0 64.0235610 -168447.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14820.728 +-3.117172786D+03 2.529353552D+02-4.302241770D+00 1.284724118D-01-7.485357060D-04 + 2.291785876D-06-2.646922424D-09 0.000000000D+00-2.280781177D+04 3.961843010D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14820.728 +-1.768908331D+05 3.294048170D+03-1.867027510D+01 8.417434730D-02-9.888084190D-05 + 6.328881870D-08-1.679394570D-11 0.000000000D+00-3.703923530D+04 1.295353470D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14820.728 + 3.069906315D+06-1.434293443D+04 2.972678489D+01-2.669001716D-03 4.982404190D-07 +-4.979550100D-11 2.060650217D-15 0.000000000D+00 6.241322750D+04-1.667256060D+02 +CH5OP+_M CH3OPH2+ HF298=696.657+/-8 kJ Burcat G3B3 thermal electron + 2 T 8/16 C 1.00H 5.00P 1.00O 1.00E -1.00 0 64.0230124 696657.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14959.027 + 2.790803046D+05-2.409130571D+03 9.046446960D+00 1.940976460D-02-1.848015677D-05 + 1.157320132D-08-3.228860650D-12 0.000000000D+00 9.503241840D+04-2.889503222D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14959.027 + 3.619689190D+06-1.523172760D+04 3.009904091D+01-2.759334795D-03 5.114823150D-07 +-5.090697070D-11 2.102155123D-15 0.000000000D+00 1.729096335D+05-1.697332499D+02 +CH5OP-_M CH3OPH2+ HF298=-84.960+/-8 kJ Burcat G3B3 thermal electron + 2 T 8/16 C 1.00H 5.00P 1.00O 1.00E 1.00 0 64.0241096 -84960.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18760.109 +-1.603770240D+05 2.168118386D+03-3.906592510D+00 3.379362520D-02-2.097415390D-05 + 6.436645790D-09-7.818228130D-13 0.000000000D+00-2.327356795D+04 5.769625100D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18760.109 + 3.181413910D+06-1.476507086D+04 3.090003561D+01-3.351277480D-03 6.802947860D-07 +-7.318198010D-11 3.229141300D-15 0.000000000D+00 7.505667060D+04-1.697103540D+02 +CH3PH2_M MethylPhosphine HF298=-3.371+/-2 kcal REF=Burcat G3B3 + 3 T 6/16 C 1.00H 5.00P 1.00 0.00 0.00 0 48.0241610 -14104.264 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12158.099 +-1.890653521D+03 1.365346390D+02 2.952916513D-01 4.619307190D-02-2.782858530D-04 + 1.079829022D-06-1.502994371D-09 0.000000000D+00-3.593000230D+03 2.173818317D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12158.099 +-7.073645360D+04 1.611334485D+03-1.014499459D+01 5.683810240D-02-6.342710120D-05 + 3.928413170D-08-1.022251458D-11 0.000000000D+00-1.012830634D+04 7.931905630D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12158.099 + 2.705038457D+06-1.259426282D+04 2.569373420D+01-2.329341580D-03 4.347436930D-07 +-4.349327700D-11 1.803115477D-15 0.000000000D+00 7.102101260D+04-1.432741711D+02 +CH3PH2+_M MethylPhosphine ion HF298=863.971+/-8 kJ REF=Burcat G3B3 Thermal Electron + 2 T 7/16 P 1.00H 5.00C 1.00E -1.00 0.00 0 48.0236124 863971.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12463.233 + 1.851247305D+05-1.711155831D+03 6.784709270D+00 1.613781645D-02-1.152839983D-05 + 5.485222760D-09-1.350449060D-12 0.000000000D+00 1.116331361D+05-1.615369486D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12463.233 + 2.857813974D+06-1.297874033D+04 2.631461929D+01-2.658009277D-03 5.189167200D-07 +-5.405448310D-11 2.322570780D-15 0.000000000D+00 1.791060373D+05-1.467123735D+02 +CH5P-_M CH3PH2- anion HF298=137.615+/-8 kJ Burcat G3B3 thermal electron + 2 T03/16 C 1.00H 5.00P 1.00E 1.00 0.00 0 48.0247096 137615.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12945.613 + 1.966836056D+05-1.379082615D+03 2.332299513D+00 3.469985470D-02-3.859655150D-05 + 2.351459432D-08-5.968330380D-12 0.000000000D+00 2.312799405D+04 5.399775380D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12945.613 + 2.295580263D+06-1.121430686D+04 2.548258842D+01-2.128239794D-03 4.030359070D-07 +-4.091002670D-11 1.719750091D-15 0.000000000D+00 8.012497480D+04-1.396149079D+02 +CH6N+_M CH3-NH3+ cation HF298=615.9+/-2.44 kJ ATcT C 2011 + 2 T08/11 C 1.00H 6.00N 1.00E -1.00 0.00 0 32.0645314 615900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11923.063 +-1.116720766D+05 2.708924752D+03-1.624702186D+01 6.600949720D-02-6.951660040D-05 + 4.171446990D-08-1.051069500D-11 0.000000000D+00 6.071324650D+04 1.136264020D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11923.063 + 5.766621630D+06-2.115210130D+04 3.187159340D+01-2.848960883D-03 4.452676390D-07 +-3.675183470D-11 1.234157546D-15 0.000000000D+00 2.027430795D+05-1.945204799D+02 +CH6N2_M CH3-NH-NH2 Methyl-Hydrazin Burcat G3B3 calc HF298=26.150 kcal + 3 A10/04 C 1.00H 6.00N 2.00 0.00 0.00 0 46.0718200 109411.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 +-5.202183790D+03 3.742586550D+02-6.113676640D+00 1.210088925D-01-5.874013570D-04 + 1.553546694D-06-1.463918516D-09 0.000000000D+00 1.027252125D+04 4.826497170D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 +-2.135584394D+05 4.136686700D+03-2.671497318D+01 1.145823712D-01-1.472913038D-04 + 1.012614835D-07-2.813944157D-11 0.000000000D+00-7.139610730D+03 1.694064181D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 + 5.198347430D+06-2.031816040D+04 3.514801630D+01-2.810314928D-03 4.377350080D-07 +-3.550932250D-11 1.150144154D-15 0.000000000D+00 1.344868648D+05-2.094181853D+02 +CH6P_M MethylPhosphonium radical CH3PH3 HF298=174.590+/-8 kJ Burcat G3B3 + 3 T 7/16 C 1.00H 6.00P 1.00 0.00 0.00 0 49.0321010 174590.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14119.375 + 6.961567250D+02-3.766710540D+01 4.646287490D+00-8.886939900D-03 1.964559673D-04 +-7.294094550D-07 1.069961673D-09 0.000000000D+00 1.943424826D+04 3.661539050D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14119.375 +-9.791075960D+04 1.851969859D+03-1.017358250D+01 6.057544050D-02-6.568917090D-05 + 4.047524430D-08-1.059461990D-11 0.000000000D+00 1.096429915D+04 8.012713530D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14119.375 + 3.564044900D+06-1.586048163D+04 3.110480670D+01-2.963279567D-03 5.558253140D-07 +-5.587184470D-11 2.326731859D-15 0.000000000D+00 1.134022302D+05-1.796179919D+02 +CH6P+_M MethylPhosphonium cation CH3PH3+ HF298=672.499+/-8 kJ Burcat G3B3 Ther + 2 T 7/16 C 1.00H 6.00P 1.00E -1.00 0.00 0 49.0315524 672499.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12864.297 + 3.027167180D+05-2.614238408D+03 8.534582480D+00 1.697220812D-02-1.261237952D-05 + 7.370421830D-09-2.179499597D-12 0.000000000D+00 9.359171700D+04-2.925009871D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12864.297 + 4.439054860D+06-1.837777651D+04 3.258316590D+01-3.459855680D-03 6.524111450D-07 +-6.594997460D-11 2.761710739D-15 0.000000000D+00 1.897872110D+05-1.933343032D+02 +CH6P-_M MethylPhosphonium anion CH3PH3- HF298=94.08+/-8 kJ Burcat G3B3 Thermal + 2 T 7/16 C 1.00H 6.00P 1.00E 1.00 0.00 0 49.0326496 94080.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14891.984 + 1.044464878D+05-6.685232750D+02 2.829836023D+00 2.915300264D-02-2.335226492D-05 + 1.122626196D-08-2.530759658D-12 0.000000000D+00 1.352030029D+04 7.134062300D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14891.984 + 3.199445080D+06-1.495493574D+04 3.108095527D+01-3.114778049D-03 6.128126340D-07 +-6.427894300D-11 2.778963203D-15 0.000000000D+00 9.751267940D+04-1.773412981D+02 +CH6P2_M H2P-CH2-PH2 HF298=9.347+/-2. kcal Burcat G3B3 + 3 T 8/16 C 1.00H 6.00P 2.00 0.00 0.00 0 80.0058620 39107.848 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16772.068 + 6.073859090D+03-3.355468760D+02 9.207645210D+00 6.928369710D-04-1.471845331D-04 + 1.080475651D-06-1.803344840D-09 0.000000000D+00 3.873103710D+03-1.674605923D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16772.068 + 1.829719506D+04 6.523516810D+02-6.501858210D+00 6.645083870D-02-8.077070480D-05 + 5.495161240D-08-1.555354709D-11 0.000000000D+00 6.454483850D+02 5.911989740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16772.068 + 3.152961137D+06-1.558981828D+04 3.423445870D+01-3.083199321D-03 5.903860670D-07 +-6.034563070D-11 2.547379430D-15 0.000000000D+00 9.352915670D+04-1.936496603D+02 +CH6P2+_M H2P-CH2-PH2+ HF298=940.83+/-8 kJ Burcat G3B3 Thermal Electron + 2 T 8/16 C 1.00H 6.00P 2.00E -1.00 0.00 0 80.0053134 940830.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17764.665 + 5.298137070D+05-5.914883820D+03 2.724883786D+01-1.538064779D-02 2.485212909D-05 +-1.535669863D-08 3.414304190D-12 0.000000000D+00 1.410013714D+05-1.307747870D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17764.665 + 3.711636780D+06-1.644629250D+04 3.490649280D+01-3.372128540D-03 6.588860400D-07 +-6.869397540D-11 2.954290144D-15 0.000000000D+00 2.081943569D+05-1.967675521D+02 +CH6Sn_M Stanummethyltrihydride CH3SnH3 Allendorf & Melius JPC 109,(2005),4939. + 3 A 6/05 SN 1.00C 1.00H 6.00 0.00 0.00 0 136.7683400 118407.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 + 2.856556998D+03-2.784172114D+02 1.333196425D+01-1.234004883D-01 8.864842990D-04 +-2.571471901D-06 2.892142990D-09 0.000000000D+00 1.323837339D+04-2.809809171D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 + 7.132798270D+04-9.575499990D+02 6.484011040D+00 1.835507155D-02-7.526324790D-06 +-5.837512300D-10 9.175467860D-13 0.000000000D+00 1.725418250D+04-1.052534446D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 + 2.721748394D+06-1.335397950D+04 2.975766073D+01-2.883119728D-03 5.767543670D-07 +-6.142540810D-11 2.692464088D-15 0.000000000D+00 9.023291320D+04-1.651239836D+02 +CI3_M Gurvich,1991 pt1 p178 pt2 p162. + 3 g 9/99 C 1.00I 3.00 0.00 0.00 0.00 0 392.7241100 405983.951 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 + 5.151079320D+03-3.920115580D+02 1.377548754D+01-7.424411690D-02 4.699500060D-04 +-1.317549781D-06 1.442822717D-09 0.000000000D+00 4.804710560D+04-2.629867927D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 + 7.855011910D+04-1.238565699D+03 1.210192117D+01-6.986140950D-04-2.341250835D-06 + 2.966407366D-09-1.063978929D-12 0.000000000D+00 5.258686220D+04-2.895397344D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 +-1.862268279D+05-3.236768520D+00 9.985404870D+00 1.172031269D-05-3.694044990D-09 + 5.302753240D-13-2.873986954D-17 0.000000000D+00 4.529957800D+04-1.438713101D+01 + +CI4 TETRAIODOMETHANE HF298=336.09+/-1.32 kJ ATcT C + 3 T 6/11 C 1.00I 4.00 0.00 0.00 0.00 0 519.6285800 336090.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 + 1.278003222D+04-9.138184310D+02 2.588588700D+01-1.693455413D-01 1.018365358D-03 +-2.884011158D-06 3.186081690D-09 0.000000000D+00 4.068432900D+04-7.898432070D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 + 8.808169280D+04-1.638129733D+03 1.787931079D+01-8.280982850D-03 8.150842530D-06 +-4.329153520D-09 9.592455100D-13 0.000000000D+00 4.502437290D+04-5.765694910D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 +-1.450056977D+05-5.290098100D+01 1.304018528D+01-1.630954827D-05 3.648351170D-09 +-4.227387580D-13 1.976895800D-17 0.000000000D+00 3.637309590D+04-2.815494928D+01 +ICN(g)_M Cyanogen Iodide HF298=222.1+/-1. kJ REF=ATcT C 2011 + 2 T 8/11 I 1.00C 1.00N 1.00 0.00 0.00 0 152.9219100 222100.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11470.000 + 4.870558230D+04-1.105005974D+03 1.157592647D+01-1.359710180D-02 2.031387577D-05 +-1.420015299D-08 3.858101150D-12 0.000000000D+00 3.017133072D+04-3.517239250D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11470.000 + 5.748113760D+05-2.495778157D+03 9.540790030D+00-9.351682830D-04 2.396300731D-07 +-3.159212490D-11 1.655304020D-15 0.000000000D+00 3.992928430D+04-2.862544012D+01 +CN_M Cyanogen Radical IUPAC Thask Group for Selected Radicals . + 3 IU8/03 C 1.00N 1.00 0.00 0.00 0.00 0 26.0174400 438683.443 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 +-5.790150270D+01 3.942837300D+00 3.393249170D+00 1.479921549D-03-1.098293016D-05 + 4.180265220D-08-6.367663090D-11 0.000000000D+00 5.170458850D+04 4.852102110D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 + 1.188397045D+04-2.537136969D+02 5.571185480D+00-8.087860440D-03 1.519306600D-05 +-1.182631770D-08 3.415791490D-12 0.000000000D+00 5.283256730D+04-6.320094830D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 +-4.559106190D+05 3.465116520D+02 4.151624970D+00-2.436652121D-04 2.777076426D-07 +-5.570709590D-11 3.473763450D-15 0.000000000D+00 4.842762280D+04 3.952363430D-01 +CN+_M ATcT C 2011 HF298=1788.90+/-1.5 kJ + 2 T 6/11 C 1.00N 1.00E -1.00 0.00 0.00 0 26.0168914 1788900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.104 +-8.302909570D+05 8.775687500D+03-2.977443560D+01 4.976897060D-02-1.302225951D-05 +-2.058325353D-08 1.126843895D-11 0.000000000D+00 1.691844312D+05 2.039918841D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.104 +-7.153463080D+06 1.857250421D+04-1.084534159D+01 6.106681430D-03-1.191208566D-06 + 1.184848778D-10-4.799838730D-15 0.000000000D+00 9.122482680D+04 1.135340596D+02 +CN-_M ATcT C 2011 HF298=61.06+/-0.1 kJ + 2 T 6/11 C 1.00N 1.00E 1.00 0.00 0.00 0 26.0179886 61060.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 +-4.606541390D+04 4.294174750D+02 2.328781880D+00-1.235303004D-04 4.478462770D-06 +-4.403151290D-09 1.349001191D-12 0.000000000D+00 4.022298330D+03 1.142928848D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 + 3.517964720D+05-1.630477359D+03 5.609875750D+00-3.975605970D-04 8.856147080D-08 +-9.722872320D-12 4.434205690D-16 0.000000000D+00 1.613998580D+04-1.175502468D+01 +CNO_M HF298=390.02+/-1.60 kJ REF=ATcT C 2011 + 3 T 8/11 C 1.00N 1.00O 1.00 0.00 0.00 0 42.0168400 390020.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10587.497 +-3.791401230D+03 2.365589388D+02-1.785315643D+00 4.690584340D-02-1.021690294D-04 +-7.946488930D-08 4.587825900D-10 0.000000000D+00 4.484377350D+04 2.911271055D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10587.497 +-2.067534323D+04 9.580665300D+01 4.022780820D+00 3.348595590D-03 1.765808218D-06 +-4.054567120D-09 1.618216148D-12 0.000000000D+00 4.493656460D+04 4.039285860D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10587.497 + 2.235124774D+05-1.880411777D+03 8.868641980D+00-5.423497560D-04 1.196944954D-07 +-1.376328222D-11 6.408506240D-16 0.000000000D+00 5.579361590D+04-2.751740023D+01 +CNO+_M CyanatoFulminato Rad. cation HF298=1517.94+/-2.1 kJ Ruscic ATcT D 2013 + 2 T 5/15 C 1.00N 1.00O 1.00E -1.00 0.00 0 42.0162914 1517940.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11779.512 +-7.412388010D+04 1.044300026D+03-8.448948380D-01 1.442734688D-02-1.321186874D-05 + 6.234532390D-09-1.212207927D-12 0.000000000D+00 1.760821978D+05 3.520863700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11779.512 + 1.435090364D+05-1.523666187D+03 8.080581110D+00-4.178415000D-04 9.020999440D-08 +-1.017434741D-11 4.658044800D-16 0.000000000D+00 1.894204468D+05-1.893296686D+01 +CNO-_M Fulminate Hf298=53.39+/-2. kJ Ruscic ATcT D 2013 + 2 T 2/14 C 1.00N 1.00O 1.00E 1.00 0.00 0 42.0173886 53390.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9850.000 +-8.327839400D+03-8.604838690D+01 3.928249250D+00 5.010147510D-03-2.314085186D-06 +-1.509334074D-10 2.953580835D-13 0.000000000D+00 5.510352490D+03 2.495260544D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9850.000 + 2.437880534D+05-2.049585820D+03 8.914535640D+00-5.363696490D-04 1.141507382D-07 +-1.273733988D-11 5.784036300D-16 0.000000000D+00 1.632807158D+04-2.942623631D+01 +CNO_M (NCO) Hf0=30.49+/-1 kcal Allen & Schaefer JCP 120,(2004),11586. + 3 A 5/05 N 1.00C 1.00O 1.00 0.00 0.00 0 42.0168400 128039.801 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 + 2.631314620D+03-2.601020106D+02 1.252913905D+01-1.257916319D-01 8.612844230D-04 +-2.692261945D-06 3.264470240D-09 0.000000000D+00 1.492530259D+04-2.772441261D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 + 2.199033327D+04-3.995578430D+02 5.546618750D+00-1.482855191D-04 6.444715800D-06 +-7.275825420D-09 2.504016485D-12 0.000000000D+00 1.605896001D+04-5.071147100D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 + 1.857166444D+05-1.930180291D+03 8.846028740D+00-4.976360030D-04 9.953348480D-08 +-1.026687307D-11 4.768585520D-16 0.000000000D+00 2.447049594D+04-2.758544949D+01 +NCO+_M ATcT C 2011 hf298=1268.52+/-0.58 kJ + 2 T 8/11 C 1.00N 1.00O 1.00E -1.00 0.00 0 42.0162914 1268520.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10356.719 +-3.952295290D+04 3.240864010D+02 2.436098416D+00 8.412160360D-03-6.302071480D-06 + 2.183986862D-09-2.519427612D-13 0.000000000D+00 1.495392086D+05 1.175818263D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10356.719 + 1.740092065D+05-1.762967988D+03 8.733927150D+00-4.726697860D-04 1.013502935D-07 +-1.137270005D-11 5.186560530D-16 0.000000000D+00 1.606780617D+05-2.737417495D+01 +NCO-_M ATcT C 2011 hf298=-227.578/-0.56 kJ + 2 T 8/11 C 1.00N 1.00O 1.00E 1.00 0.00 0 42.0173886 -227578.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9525.469 + 4.242984340D+04-6.117742820D+02 5.629970960D+00 1.661952561D-03 1.139376626D-06 +-1.945438019D-09 6.696511030D-13 0.000000000D+00-2.550221483D+04-7.969717370D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9525.469 + 3.215190280D+05-2.340288953D+03 9.086980130D+00-5.939966150D-04 1.251969030D-07 +-1.386788749D-11 6.261981980D-16 0.000000000D+00-1.562303153D+04-3.115242223D+01 +C(NO)_M cyclo HF298=451.47+/-1.64 kJ REF=ATcT C 2011 + 3 T 8/12 C 1.00N 1.00O 1.00 0.00 0.00 0 42.0168400 451470.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10517.825 + 1.171143059D+03-8.213260110D+01 6.249295050D+00-2.989562503D-02 1.919676188D-04 +-5.078897900D-07 5.256069340D-10 0.000000000D+00 5.329644970D+04-2.251493463D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10517.825 +-1.723844199D+04 4.012505590D+02 1.027277151D-01 1.680164927D-02-1.950286792D-05 + 1.143279223D-08-2.721118295D-12 0.000000000D+00 5.132865760D+04 2.621819288D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10517.825 +-1.067081049D+05-7.952442050D+02 7.586961980D+00-2.337981927D-04 5.163813000D-08 +-5.929977280D-12 2.755089779D-16 0.000000000D+00 5.633500360D+04-1.633154206D+01 +C(NO)+_M HF298=1573.6 +/-2.74 kJ REF=ATcT C 2011 + 2 T 8/11 C 1.00N 1.00O 1.00E -1.00 0.00 0 42.0162914 1573600.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10291.012 + 2.748880030D+04 1.451440726D+01 1.073261715D+00 1.510952554D-02-1.760534687D-05 + 1.024253200D-08-2.408295123D-12 0.000000000D+00 1.884138737D+05 1.922662861D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10291.012 +-1.219559739D+05-8.497360170D+02 7.624409110D+00-2.474987014D-04 5.438944230D-08 +-6.214739070D-12 2.873277534D-16 0.000000000D+00 1.915557155D+05-1.762480783D+01 +C(NO)-_M HF298=444.38+/-2.71 REF=ATcT C 2011 + 2 T 8/11 C 1.00N 1.00O 1.00E 1.00 0.00 0 42.0173886 444380.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10765.124 +-1.586374792D+04 6.646564260D+01 3.323691720D+00 7.236386170D-03-6.438030080D-06 + 2.791737667D-09-4.710248250D-13 0.000000000D+00 5.175341440D+04 8.673584040D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10765.124 + 1.575332728D+03-1.003040148D+03 7.722465220D+00-2.824542251D-04 6.146981030D-08 +-6.974189270D-12 3.207389080D-16 0.000000000D+00 5.695829330D+04-1.768869507D+01 +CNN_M ATcT C 2011 HF298=573.47+/-3 kJ + 3 T 8/11 C 1.00N 2.00 0.00 0.00 0.00 0 40.0241800 573470.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 +-2.235813077D+03 1.085781234D+02 2.196031603D+00-1.057601364D-02 2.851175751D-04 +-1.339251239D-06 2.071253584D-09 0.000000000D+00 6.732308510D+04 1.404997014D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 +-6.386497180D+04 8.222957390D+02-8.936911940D-01 1.809247346D-02-1.845348537D-05 + 9.236470260D-09-1.804533260D-12 0.000000000D+00 6.368081510D+04 3.078950550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 +-1.348702500D+05-7.916894090D+02 7.973831160D+00-1.174256576D-04 3.373748620D-09 + 2.636992370D-12-1.919193785D-16 0.000000000D+00 7.079155520D+04-2.050632799D+01 +CNN+_M HF298=1644.52 +/-5.95 kJ REF=ATcT C 2011 + 2 T 8/11 C 1.00N 2.00E -1.00 0.00 0.00 0 40.0236314 1644520.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11399.017 +-2.526134297D+04 1.286922709D+02 4.126254820D+00 5.240426540D-03-3.193050160D-06 + 5.407389600D-10 1.170642253D-13 0.000000000D+00 1.955351256D+05 3.730385540D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11399.017 + 1.041253142D+05-1.304624711D+03 8.423184850D+00-3.564156490D-04 7.686071520D-08 +-8.661470520D-12 3.962914730D-16 0.000000000D+00 2.031377197D+05-2.314619198D+01 +CNN-_M HF298=295.66 +/-3.15 kJ ATcT C 2011 + 2 T 8/11 C 1.00N 2.00E 1.00 0.00 0.00 0 40.0247286 295660.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9804.056 +-6.211115530D+04 7.074503460D+02-5.709033030D-01 1.672016110D-02-1.682793624D-05 + 8.650155500D-09-1.823191903D-12 0.000000000D+00 3.087992932D+04 2.740640458D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9804.056 +-8.008528890D+03-1.380432641D+03 8.496409750D+00-3.901296120D-04 8.499149280D-08 +-9.650180320D-12 4.440550420D-16 0.000000000D+00 4.100703060D+04-2.620468696D+01 +NCN_M MethaneTetraylBisamidogen HF298=445.7+/-1.8 kJ Ruscic ATcT D 2013 + 3 T 5/14 C 1.00N 2.00 0.00 0.00 0.00 0 40.0241800 445700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.178 + 1.303205735D+02-4.919214750D+01 6.194286460D+00-5.795785260D-02 5.504629900D-04 +-2.061043608D-06 2.847401608D-09 0.000000000D+00 5.249358000D+04-2.858566326D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.178 +-4.703920570D+04 5.955263170D+02-6.779849370D-03 1.620514524D-02-1.627576401D-05 + 7.943337810D-09-1.493917130D-12 0.000000000D+00 4.946480050D+04 2.475505941D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.178 +-1.138193070D+05-9.053250060D+02 8.126396400D+00-2.275168249D-04 4.562420920D-08 +-5.153143720D-12 3.028233242D-16 0.000000000D+00 5.609650490D+04-2.241326320D+01 +NCN+_M HF298=1168.52+/-5.86 kJ ATcT C 2011 + 2 T 7/11 C 1.00N 2.00E -1.00 0.00 0.00 0 40.0236314 1668520.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11022.749 +-1.237106776D+05 1.435362912D+03-2.240204772D+00 1.816905052D-02-1.703230185D-05 + 8.238750260D-09-1.641320678D-12 0.000000000D+00 1.920779720D+05 3.960594950D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11022.749 + 1.165695236D+05-1.589813189D+03 8.634220600D+00-4.404481030D-04 9.538521070D-08 +-1.078284500D-11 4.945289320D-16 0.000000000D+00 2.076705436D+05-2.603191010D+01 +NCN-_M HF298=199.52+/-5.95 kJ ATcT C 2011 + 2 T 7/11 C 1.00N 2.00E 1.00 0.00 0.00 0 40.0247286 199520.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9657.071 +-6.566501870D+04 7.704980290D+02-1.073068595D+00 1.775243957D-02-1.786733854D-05 + 9.180259880D-09-1.932948391D-12 0.000000000D+00 1.905789733D+04 3.018383334D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9657.071 +-1.033611232D+04-1.435219113D+03 8.537153140D+00-4.064112750D-04 8.859023670D-08 +-1.006313382D-11 4.632084800D-16 0.000000000D+00 2.974457300D+04-2.661830470D+01 +C(NN)_M Cyclo HF298=580.58+/-4.31 kJ REF=ATcT C 2011 + 3 T 8/12 C 1.00N 2.00 0.00 0.00 0.00 0 40.0241800 580580.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10075.785 +-4.482866530D+02 3.096372247D+01 3.148606040D+00 1.183232912D-02-8.625710380D-05 + 3.010530926D-07-3.493016270D-10 0.000000000D+00 6.851632320D+04 8.442445320D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10075.785 +-8.489935900D+04 1.534611171D+03-6.348868290D+00 3.042125729D-02-3.451995490D-05 + 2.004901582D-08-4.754801900D-12 0.000000000D+00 6.160736760D+04 6.108467420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10075.785 +-7.555490290D+04-1.254493569D+03 7.919266630D+00-3.642433330D-04 8.013476220D-08 +-9.175060650D-12 4.252910010D-16 0.000000000D+00 7.453791950D+04-2.127783002D+01 +CON3_M Formil Azide Radical HF298=352.1 kJ Dorofeeva G4 Comp. Theor. Chem 991,2012 + 3 T 1/13 C 1.00O 1.00N 3.00 0.00 0.00 0 70.0303200 352100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14435.305 + 2.392253404D+03-1.209326861D+02 5.490208990D+00 3.856873240D-03 2.793954638D-05 +-1.700516365D-08-6.670970070D-11 0.000000000D+00 4.105500050D+04 1.867134375D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14435.305 + 5.035258190D+04-7.028878780D+02 6.918932190D+00 1.149231215D-02-1.023090309D-05 + 5.110637890D-09-1.179493730D-12 0.000000000D+00 4.402847960D+04-8.861832770D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14435.305 + 3.781519090D+05-3.664236130D+03 1.551524969D+01-9.507369910D-04 2.020352036D-07 +-2.253761584D-11 1.024059593D-15 0.000000000D+00 6.000729930D+04-6.239802990D+01 +C(NO2)4_M TetraNitroMethane HF298=19.69 kcal REF=Lebedev et al Russ JPC 1975,1133 + 3 T09/10 C 1.00N 4.00O 8.00 0.00 0.00 0 196.0328600 82382.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 + 3.111838374D+02 6.979451160D+01 4.933234340D+00 1.673403254D-02 5.096855080D-04 +-2.137006837D-06 2.893797720D-09 0.000000000D+00 5.665463540D+03 1.827759939D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 + 1.098791282D+05-1.759448538D+03 1.248243913D+01 6.521942440D-02-8.289075770D-05 + 5.241571390D-08-1.344996781D-11 0.000000000D+00 1.431616289D+04-3.201821350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 + 6.203367860D+04-7.582751060D+03 4.328323190D+01-4.538557570D-03 1.012699102D-06 +-1.145866569D-10 5.213104030D-15 0.000000000D+00 4.104618440D+04-2.086772191D+02 +CO-_M Carbon Monoxide anion Ruscic ATcT D 2013 HF298=36.2+/-3.1 kJ + 2 T 3/16 C 1.00O 1.00E 1.00 0.00 0.00 0 28.0106486 36200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8678.563 +-9.923103340D+04 1.218103901D+03-2.129570898D+00 1.171500617D-02-1.046490875D-05 + 4.786349790D-09-8.897247230D-13 0.000000000D+00-2.721598545D+03 3.724917840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8678.563 + 9.554574680D+04-9.173499890D+02 5.158633320D+00-2.505846559D-04 5.581385460D-08 +-6.324386500D-12 2.905705055D-16 0.000000000D+00 8.432220260D+03-7.053734500D+00 +CO2_M triplet Ruscic ATcT D 2013 HF298=49.6+/-2.4 kJ + 3 T 7/15 C 1.00O 2.00 0.00 0.00 0.00 0 44.0095000 49600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469 + 1.601544414D+03-1.024433955D+02 5.992378520D+00-2.813100791D-02 1.379250084D-04 +-1.736474241D-07-8.072160340D-11 0.000000000D+00 5.176759990D+03-3.729633690D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469 + 4.521640180D+04-5.643329200D+02 4.949821680D+00 3.494032910D-03-1.681903893D-06 + 3.289740270D-10-4.024410520D-14 0.000000000D+00 7.715613050D+03-3.999178090D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469 + 3.372054190D+05-2.431420648D+03 9.006795370D+00-4.721730320D-04 1.023852229D-07 +-1.196398770D-11 7.357581800D-16 0.000000000D+00 1.831339195D+04-3.056739031D+01 +CO2+_M quartet CO2 cation ATcT D 2013 HF298=1334.2+/-3.2 kJ thermal electr + 2 T 3/16 C 1.00O 2.00E -1.00 0.00 0.00 0 44.0089514 1334200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10549.898 + 1.654942120D+04-1.980877852D+01 2.068424047D+00 1.263360366D-02-1.470864638D-05 + 8.535959920D-09-2.000750935D-12 0.000000000D+00 1.595706321D+05 1.507017740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10549.898 +-1.175162613D+05-7.160108430D+02 7.527008590D+00-2.091304545D-04 4.599550390D-08 +-5.258805290D-12 2.432435968D-16 0.000000000D+00 1.620254343D+05-1.558738615D+01 +CO2-_M ATcT C 2011 HF298=-345.88+/-2.33 kJ Thermal electron + 2 T 8/11 C 1.00O 2.00E 1.00 0.00 0.00 0 44.0100486 -345880.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9611.585 +-5.080757390D+04 7.144530640D+02-1.431871109D+00 1.952833935D-02-2.066291602D-05 + 1.113774085D-08-2.455523808D-12 0.000000000D+00-4.611999670D+04 3.185250130D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9611.585 +-5.749502050D+04-1.317465142D+03 8.457812430D+00-3.768885740D-04 8.239874820D-08 +-9.380132350D-12 4.324714100D-16 0.000000000D+00-3.664727590D+04-2.586398582D+01 +COO_M Dioxymethylidene ATcT D 2013 HF298=296.3+/-2.1 kJ + 3 T 3/14 C 1.00O 2.00 0.00 0.00 0.00 0 44.0095000 296300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 + 7.485752790D+02-4.604415460D+01 5.043033110D+00-1.003512981D-02 2.686465837D-05 + 1.227730648D-07-3.677697670D-10 0.000000000D+00 3.453364260D+04 1.752922911D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 + 4.362249640D+03 1.303344862D+02 1.191353818D+00 1.484168365D-02-1.771669658D-05 + 1.065672770D-08-2.603247777D-12 0.000000000D+00 3.403036000D+04 1.915658102D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 +-1.195046199D+05-7.499208990D+02 7.548195500D+00-2.165953775D-04 4.751884740D-08 +-5.426874410D-12 2.509887006D-16 0.000000000D+00 3.738281350D+04-1.661776632D+01 +COO+_M Dioxymethylidene Cation ATcT D 2013 HF298=1444.+/-3.7 kJ thermal electro + 2 T 3/16 C 1.00O 2.00E -1.00 0.00 0.00 0 44.0089514 1444000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12047.162 + 6.570639890D+03 3.365939280D+02 7.161450570D-01 1.600245555D-02-1.916050994D-05 + 1.146999869D-08-2.766494531D-12 0.000000000D+00 1.709996958D+05 2.462733027D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12047.162 +-1.163179220D+05-5.623516440D+02 7.417068320D+00-1.663365881D-04 3.670962260D-08 +-4.207358920D-12 1.949555631D-16 0.000000000D+00 1.743861165D+05-1.291815230D+01 +COO-_M anion HF298=-114.49+/-8. kJ thermal electron Burcat G3B3 + 2 T 3/16 C 1.00O 2.00E 1.00 0.00 0.00 0 44.0100486 -114490.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10233.588 +-1.076482433D+05 1.507136818D+03-4.627644190D+00 2.395097481D-02-2.463284718D-05 + 1.301786620D-08-2.824026886D-12 0.000000000D+00-2.220959192D+04 5.392741850D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10233.588 + 1.963651639D+03-1.426378430D+03 8.036492200D+00-4.077038190D-04 8.911261570D-08 +-1.014245216D-11 4.675490220D-16 0.000000000D+00-7.869321640D+03-2.079780114D+01 +CO2_M cylo C(OO) ATcT C 2011 HF298=189.78+/-1.71 kJ + 3 T 2/12 C 1.00O 2.00 0.00 0.00 0.00 0 44.0095000 189780.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 + 7.485754100D+02-4.604416130D+01 5.043033250D+00-1.003513110D-02 2.686466338D-05 + 1.227730628D-07-3.677697890D-10 0.000000000D+00 2.172230437D+04 1.059804483D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 + 4.362241820D+03 1.303345991D+02 1.191353177D+00 1.484168547D-02-1.771669934D-05 + 1.065672981D-08-2.603248413D-12 0.000000000D+00 2.121902124D+04 1.846346673D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 +-1.195053775D+05-7.499189290D+02 7.548193520D+00-2.165943883D-04 4.751858750D-08 +-5.426840230D-12 2.509869320D-16 0.000000000D+00 2.457146247D+04-1.731086977D+01 +C(OO)+_M CO2 Cyclo cation Ruscic ATcT D 2013 HF298=1417.9+/-6. kJ + 2 T12/14 C 1.00O 2.00E -1.00 0.00 0.00 0 44.0089514 1417900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12047.222 + 6.718477430D+03 3.350012170D+02 7.221371840D-01 1.599315130D-02-1.915312635D-05 + 1.146710978D-08-2.766072313D-12 0.000000000D+00 1.678687430D+05 2.389803090D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12047.222 +-1.164286398D+05-5.618168680D+02 7.416682440D+00-1.661855255D-04 3.667671300D-08 +-4.203621940D-12 1.947835812D-16 0.000000000D+00 1.712436928D+05-1.360800143D+01 +CO3-_M gas HF298=-580.74+/-8. kJ Burcat G3B3 thermal Electron conv + 2 T 1/12 C 1.00O 3.00E 1.00 0.00 0.00 0 60.0094486 -580740.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12058.841 +-1.072224265D+04 6.248875820D+02-2.425313399D+00 3.144033556D-02-3.734993340D-05 + 2.219611310D-08-5.319309440D-12 0.000000000D+00-7.382857510D+04 4.084060760D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12058.841 +-2.549100221D+05-1.186842698D+03 1.087950405D+01-3.505892340D-04 7.734813200D-08 +-8.863111250D-12 4.106281050D-16 0.000000000D+00-6.695558900D+04-3.385062680D+01 +PC_M radical Carbon MonoPhosphine G3B3 calc by Burcat HF298=121.531 kcal + 3 T 9/16 P 1.00C 1.00 0.00 0.00 0.00 0 42.9844610 508485.704 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8716.043 +-1.215795115D+02 8.032936920D+00 3.291163980D+00 2.701158304D-03-1.789850746D-05 + 5.430620520D-08-4.734158510D-11 0.000000000D+00 6.008200450D+04 6.885934150D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8716.043 +-4.578457430D+04 7.857338560D+02-1.529660722D+00 1.428076629D-02-1.692214960D-05 + 1.020158753D-08-2.494082483D-12 0.000000000D+00 5.647792400D+04 3.351013510D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8716.043 +-5.956006370D+04-3.291476200D+02 4.742516390D+00-9.626663790D-05 2.117886044D-08 +-2.422806961D-12 1.121683354D-16 0.000000000D+00 6.148620380D+04-2.255141867D+00 +PC+_M cation G3B3 calc by Burcat HF298=1633.2/-8 kJ thermal electron + 2 T 9/16 P 1.00C 1.00E -1.00 0.00 0.00 0 42.9839124 1633200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8712.727 +-2.752919606D+04 5.806059210D+02-5.667093620D-01 1.186470994D-02-1.369564838D-05 + 8.018332510D-09-1.903991373D-12 0.000000000D+00 1.927749676D+05 2.732798735D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8712.727 +-5.128397400D+04-3.604812190D+02 4.767049800D+00-1.064245060D-04 2.347485169D-08 +-2.689470370D-12 1.245864089D-16 0.000000000D+00 1.969552117D+05-3.160062344D+00 +PC-_M anion G3B3 calc by Burcat HF298=218.166+/-8 kJ thermal electron + 2 T 9/16 P 1.00C 1.00E 1.00 0.00 0.00 0 42.9850096 218166.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8722.968 +-8.013139340D+03 3.558180010D+02 3.554732540D-01 1.023593815D-02-1.216709329D-05 + 7.270139480D-09-1.753231173D-12 0.000000000D+00 2.371802164D+04 2.192836690D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8722.968 +-6.106580600D+04-3.026928206D+02 4.724951800D+00-8.983586810D-05 1.984429202D-08 +-2.275843249D-12 1.055041843D-16 0.000000000D+00 2.641233301D+04-2.721849266D+00 +CT_M Tritium Carbon (g) HF298=139.538+/-2 kcal Burcat G3B3 + 2 T 7/12 H 3.00C 1.00 0.00 0.00 0.00 0 15.0345200 583826.992 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8706.246 + 1.445368908D+05-1.717461166D+03 1.107210298D+01-1.652777485D-02 2.013776922D-05 +-1.110429700D-08 2.156063715D-12 0.000000000D+00 7.776449820D+04-4.080784170D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8706.246 +-4.099924670D+06 1.101336762D+04-8.135462780D+00 7.202573300D-03-2.114974736D-06 + 3.137418409D-10-1.838077500D-14 0.000000000D+00-2.081060981D+03 8.661554210D+01 +CT3_M methyl T-3 HF298=27.659+/-2. kcal REF=Burcat G3B3 + 3 T09/12 C 1.00T 3.00 0.00 0.00 0.00 0 21.05885 115725.256 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11294.446 +-3.417332840D+03 2.366988769D+02-2.208168043D+00 7.502409870D-02-4.186151020D-04 + 1.252010761D-06-1.470591905D-09 0.000000000D+00 1.179801370D+04 2.798186221D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11294.446 + 3.786346300D+04-5.657630040D+02 6.946242720D+00-3.871307250D-03 1.580715843D-05 +-1.448186603D-08 4.414675380D-12 0.000000000D+00 1.525687863D+04-1.413946375D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11294.446 + 8.210476440D+05-4.898885030D+03 1.343008035D+01-1.318993528D-03 2.843925430D-07 +-3.211220510D-11 1.473929305D-15 0.000000000D+00 4.065667200D+04-6.137397230D+01 +CT4_M methane T-4 HF298=-28.110+/-2. kcal REF=Burcat G3B3 + 3 T09/12 C 1.00T 4.00 0.00 0.00 0.00 0 24.0749 -117612.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10629.878 +-9.776042150D+02 7.587718330D+01 1.632635367D+00 3.764750840D-02-3.162436660D-04 + 1.279827135D-06-1.738076041D-09 0.000000000D+00-1.565767786D+04 1.059169685D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10629.878 + 2.268966894D+04 2.216110090D+02-1.638223666D+00 2.505368516D-02-1.955464448D-05 + 7.678294300D-09-1.261924256D-12 0.000000000D+00-1.579890458D+04 2.822891159D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10629.878 + 6.496185310D+05-6.070215540D+03 1.727028964D+01-1.644588987D-03 3.545471170D-07 +-3.999652770D-11 1.833503088D-15 0.000000000D+00 1.777147005D+04-8.936433060D+01 +C2_M singlet HF0=196.04+/-2. kcal Karton Martin Mol Phys 209 + 3 T05/09 C 2.00 0.00 0.00 0.00 0.00 0 24.0214000 826799.209 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 +-1.561752173D+02 1.057879427D+01 3.214513940D+00 3.936916200D-03-2.915329748D-05 + 1.104651777D-07-1.673794187D-10 0.000000000D+00 9.836222840D+04 4.120426230D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 +-5.560542160D+03 6.280075490D+00 4.136723760D+00-4.559273480D-03 1.147820055D-05 +-1.009310241D-08 3.143831163D-12 0.000000000D+00 9.827242360D+04 2.851051492D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 + 2.581696028D+05-1.373378561D+03 5.511978660D+00-3.699843090D-04 9.028227670D-08 +-1.045848420D-11 4.899229220D-16 0.000000000D+00 1.065005785D+05-1.153298875D+01 +C2_M triplet HF0=197.72+/-2 kcal Karton Martin Mol Phys 2009 + 3 T05/09 C 2.00 0.00 0.00 0.00 0.00 0 24.0214000 842401.530 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 +-2.072812131D+02 1.397775265D+01 3.124716672D+00 5.140137060D-03-3.773445770D-05 + 1.412768064D-07-2.105181025D-10 0.000000000D+00 1.002271298D+05 5.664610410D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 +-2.751449286D+04 3.653011170D+02 1.912864804D+00 1.841163057D-03 2.880208781D-06 +-4.532771760D-09 1.731961894D-12 0.000000000D+00 9.847395500D+04 1.365208987D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 + 1.415899663D+05-1.018058586D+03 5.272313960D+00-2.880622345D-04 7.139755780D-08 +-8.362229460D-12 3.949802760D-16 0.000000000D+00 1.060556146D+05-8.394584110D+00 +C2-_M ATcT C 2011 HF298=505.475+/-0.5 kJ + 2 T 6/11 C 2.00E 1.00 0.00 0.00 0.00 0 24.0219486 505300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.104 +-1.181928660D+05 1.438189710D+03-3.196131350D+00 1.465548163D-02-1.545537278D-05 + 9.061235610D-09-2.135962274D-12 0.000000000D+00 5.260381430D+04 4.225608880D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.104 + 4.478136250D+06-1.154145714D+04 1.310143499D+01-1.862700578D-03 4.006931250D-08 + 3.710213600D-11-3.337266870D-15 0.000000000D+00 1.354862532D+05-6.975964400D+01 +C2Br_M Bromoacetynyl Radical Martin & Burcat 2004 + 3 T04/04 C 2.00BR 1.00 0.00 0.00 0.00 0 103.9254000 623667.040 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 +-3.211778690D+02 5.873478400D+01 1.419157139D+00 4.240299080D-02-2.555970096D-04 + 8.849069890D-07-1.254856848D-09 0.000000000D+00 7.345804000D+04 2.093761580D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 + 1.514026023D+04-3.778530500D+02 6.884118430D+00-3.075976933D-03 8.306036130D-06 +-7.668905600D-09 2.468648848D-12 0.000000000D+00 7.523793520D+04-4.312149890D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 + 1.139457021D+05-1.144273137D+03 7.861841160D+00-3.503720130D-04 7.883244040D-08 +-9.199327970D-12 4.332720750D-16 0.000000000D+00 7.961157570D+04-1.233122120D+01 +C2Br2_M Dibromo Acetylene ATcT C 2011 HF298=322.05+/-3.45 kJ + 3 T 6/11 C 2.00BR 2.00 0.00 0.00 0.00 0 183.8294000 322050.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 +-4.306826650D+03 3.067248509D+02-5.796885840D+00 1.390648873D-01-6.622947490D-04 + 1.622945557D-06-1.591895355D-09 0.000000000D+00 3.591528400D+04 4.623364330D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 + 4.148738800D+04-9.844799790D+02 1.216815261D+01-6.096449750D-03 9.241427230D-06 +-6.117713080D-09 1.515183100D-12 0.000000000D+00 4.105457100D+04-3.552608000D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 + 3.439923950D+05-2.018699687D+03 1.184793028D+01-4.990177090D-04 1.043906509D-07 +-1.150639193D-11 5.180037960D-16 0.000000000D+00 4.784477910D+04-3.688267940D+01 +C2Br2F4_M 1,2-DiBromotetrafluoroethane Burcat G3B3 HF298= -196.72 kcal + 3 T 6/08 C 2.00BR 2.00F 4.00 0.00 0.00 0 259.8230128 -823076.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 +-6.814468420D+03 4.972951390D+02-1.054628609D+01 2.168959457D-01-9.667803170D-04 + 2.448173990D-06-2.581916148D-09 0.000000000D+00-1.034271759D+05 6.981864690D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 +-4.974440990D+04 5.779186920D+02 1.511658282D+00 5.692671950D-02-7.446812650D-05 + 4.851621570D-08-1.266226089D-11 0.000000000D+00-1.048652674D+05 2.531731162D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 + 8.211126160D+05-5.925612090D+03 2.766021858D+01-2.705743812D-03 5.585857770D-07 +-5.867124870D-11 2.490531506D-15 0.000000000D+00-7.080007260D+04-1.262340978D+02 +C2Br3_M TribromoVinyl Radical Martin & Burcat 2004 + 3 T11/03 C 2.00BR 3.00 0.00 0.00 0.00 0 263.7334000 385388.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 + 3.885432610D+03-2.443871906D+02 8.580201780D+00-7.523037240D-03 1.414169540D-04 +-4.369266450D-07 4.331742530D-10 0.000000000D+00 4.494139020D+04-6.240640730D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 + 7.202040180D+04-1.390342172D+03 1.432255365D+01-2.673164455D-03 5.025093560D-06 +-4.347335710D-09 1.370621865D-12 0.000000000D+00 5.032654570D+04-4.076649190D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 +-6.804669690D+04-1.114137452D+03 1.382876306D+01-3.332022340D-04 7.426742590D-08 +-8.599373060D-12 4.024265490D-16 0.000000000D+00 4.844196870D+04-3.811757590D+01 +C2Br4_M Tetrabromo ethylene Martin & Burcat 2004 + 3 T11/03 C 2.00BR 4.00 0.00 0.00 0.00 0 343.6374000 190079.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 + 2.101304395D+03-3.462216920D+01 3.715748470D-01 1.423561470D-01-8.775754670D-04 + 2.936010977D-06-3.923812740D-09 0.000000000D+00 2.041068558D+04 2.268203441D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 + 4.885229650D+04-9.730584260D+02 1.277599063D+01 1.101750607D-02-1.439498035D-05 + 9.153621240D-09-2.338825507D-12 0.000000000D+00 2.438041730D+04-3.190780920D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 +-2.365220575D+05-9.407368180D+02 1.668195835D+01-2.676734982D-04 5.841723520D-08 +-6.643480690D-12 3.062098376D-16 0.000000000D+00 2.261283590D+04-5.247252450D+01 +C2Br5_M Pentabromo ethyl Radical Martin & Burcat 2004 + 3 T11/03 C 2.00BR 5.00 0.00 0.00 0.00 0 423.5414000 283256.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 + 7.728444300D+03-4.435094340D+02 1.086151918D+01 5.590447920D-02-3.510804460D-04 + 1.326468799D-06-1.944016274D-09 0.000000000D+00 3.228369480D+04-1.882598996D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 + 2.801982421D+04-6.305875260D+02 1.229238847D+01 2.451340729D-02-3.633473800D-05 + 2.466988944D-08-6.507521890D-12 0.000000000D+00 3.327539550D+04-2.440917730D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 +-1.093807248D+06 1.988994196D+03 1.679659342D+01 4.120295470D-04-8.111214190D-08 + 8.530126680D-12-3.702723310D-16 0.000000000D+00 1.438399047D+04-4.089622460D+01 +C2Br6_M Hexabromoethane Martin & Burcat 2004 + 3 T11/03 C 2.00BR 6.00 0.00 0.00 0.00 0 503.4454000 165480.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 + 1.431090036D+04-8.066783020D+02 1.574974065D+01 7.277698700D-02-6.923402160D-04 + 3.020079292D-06-4.670066460D-09 0.000000000D+00 1.894011546D+04-4.561825480D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 + 1.303940186D+05-2.141593204D+03 2.167046892D+01 1.068120699D-02-2.170648324D-05 + 1.784675670D-08-5.419425850D-12 0.000000000D+00 2.576510279D+04-7.706511180D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 +-1.095051166D+05-6.072345040D+02 2.123829525D+01 8.540044810D-04-3.680571200D-07 + 5.693458710D-11-3.113220513D-15 0.000000000D+00 1.652338845D+04-6.893150070D+01 +C2CL2_M DiChloroAcetylene Hf298=233.78+/-1.81 kJ ATcT C 2011 + 3 T 7/11 C 2.00CL 2.00 0.00 0.00 0.00 0 94.9268000 233780.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14592.612 +-1.070713161D+03 1.061716981D+02-7.283553050D-01 6.761099790D-02-2.029832138D-04 + 1.935426515D-07 1.568249260D-10 0.000000000D+00 2.606392311D+04 2.409406452D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14592.612 + 3.525051570D+04-8.830440170D+02 1.090813037D+01-2.946591553D-03 5.590409040D-06 +-4.033682600D-09 1.041073640D-12 0.000000000D+00 3.010336709D+04-3.152256363D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14592.612 + 3.003704828D+05-2.057514078D+03 1.189050579D+01-5.197963320D-04 1.095835312D-07 +-1.215388544D-11 5.498887560D-16 0.000000000D+00 3.731533020D+04-4.011724380D+01 +C2CL2F2_M 1,2-transDiflorodichloroEthylene Burcat G3B3 calc HF298=-81.617 kcal + 3 A 4/05 C 2.00CL 2.00F 2.00 0.00 0.00 0 132.9236064 -341485.528 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 + 3.776843230D+02-3.794918760D+01 4.854829140D+00-1.108564052D-02 4.072760280D-04 +-1.769807420D-06 2.569216892D-09 0.000000000D+00-4.310832490D+04 7.373566670D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 + 1.397328452D+04-5.167109180D+02 7.583803810D+00 2.082254556D-02-2.267220427D-05 + 1.222085315D-08-2.651944898D-12 0.000000000D+00-4.108935700D+04-1.081527132D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 +-1.827862596D+05-2.037968313D+03 1.750189805D+01-5.987983870D-04 1.325119054D-07 +-1.525142281D-11 7.101575910D-16 0.000000000D+00-3.505814200D+04-6.751215270D+01 +C2CL2F2_M 1,2-cisDiflorodichloroEthylene Burcat G3B3 calc HF298=-81.154 kcal + 3 A 4/05 C 2.00CL 2.00F 2.00 0.00 0.00 0 132.9236064 -339548.336 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 + 7.740302210D+02-8.200758840D+01 6.562926180D+00-4.238417340D-02 6.717445210D-04 +-2.780653455D-06 4.011021480D-09 0.000000000D+00-4.275264110D+04 1.184028636D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 +-3.234980510D+03-3.130693210D+02 6.741323650D+00 2.265397607D-02-2.478047887D-05 + 1.345215777D-08-2.939986740D-12 0.000000000D+00-4.188823890D+04-5.889092710D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 +-1.872251158D+05-2.011206331D+03 1.748521620D+01-5.930630720D-04 1.313975078D-07 +-1.513694788D-11 7.053313740D-16 0.000000000D+00-3.498756070D+04-6.735037910D+01 +CCLF2CCLF2_M 1,2-DiChlorotetrafluoroethane FC114 Burcat G3B3 HF298=-222.700 kcal + 3 T 3/10 C 2.00CL 2.00F 4.00 0.00 0.00 0 170.9204128 -931776.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 +-4.193842440D+03 2.798748724D+02-3.345465900D+00 9.268833230D-02-8.196059930D-05 +-5.028985500D-07 1.251547709D-09 0.000000000D+00-1.156568211D+05 4.249506950D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 +-3.550604030D+04 3.684667040D+02 1.231542027D+00 5.780781670D-02-7.256392860D-05 + 4.506012800D-08-1.132433769D-11 0.000000000D+00-1.166639785D+05 2.412828097D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 +-1.535782413D+06-1.464549001D+02 2.329419844D+01-1.393970317D-03 3.710672130D-07 +-4.721321560D-11 2.336301924D-15 0.000000000D+00-1.223692301D+05-9.460180910D+01 +CCL2FCF3_M 1,1-DiChlorotetrafluoroethane FC-114A Burcat G3B3 HF298= -225.552 kcal + 3 T 3/10 C 2.00CL 2.00F 4.00 0.00 0.00 0 170.9204128 -943709.568 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 +-3.912596210D+03 2.803657095D+02-3.849929750D+00 1.073157372D-01-2.262130696D-04 + 8.193114500D-08 3.969237670D-10 0.000000000D+00-1.170761158D+05 4.361879680D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 +-2.532690796D+04 2.871425536D+02 1.268163653D+00 5.862892890D-02-7.490262910D-05 + 4.726422480D-08-1.203900749D-11 0.000000000D+00-1.176324299D+05 2.323490202D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 +-1.523978487D+06-4.688198980D+01 2.299228605D+01-1.229191994D-03 3.292018620D-07 +-4.202253420D-11 2.083504587D-15 0.000000000D+00-1.242777170D+05-9.291268770D+01 +C2CL3_M TrichloroVinyl Radical HF298=237.68+/-8. kJ Burcat G3B3 + 3 T 2/12 C 2.00CL 3.00 0.00 0.00 0.00 0 130.3795000 238536.981 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16735.646 + 8.252603700D+02-2.326278564D+01 3.056042329D+00 3.326061190D-02-3.874973070D-05 +-3.610221620D-08 1.137619198D-10 0.000000000D+00 2.679677332D+04 1.452733863D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16735.646 + 7.187915460D+04-1.288557870D+03 1.181196505D+01 5.008423960D-03-5.948679160D-06 + 3.382750190D-09-7.873628590D-13 0.000000000D+00 3.257390460D+04-3.236767750D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16735.646 +-1.474493380D+05-1.193669080D+03 1.386576418D+01-3.407180750D-04 7.461199990D-08 +-8.514962820D-12 3.937678920D-16 0.000000000D+00 3.100238071D+04-4.329861570D+01 +C2CL3F3_M CCL2F-CF2CL HF298=-174.999+/-2 kcal G3B3 Burcat G3B3 + 3 T03/10 C 2.00CL 3.00F 3.00 0.00 0.00 0 187.3747096 -732195.816 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 +-5.229785420D+03 3.428589640D+02-4.785933190D+00 1.096875551D-01-1.091847835D-04 +-6.713269790D-07 1.775487394D-09 0.000000000D+00-9.200455400D+04 4.848435230D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 +-2.767152331D+04 3.777163070D+02 3.766005460D-01 6.820328580D-02-9.703458340D-05 + 6.678177600D-08-1.813834620D-11 0.000000000D+00-9.271712130D+04 2.782838528D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 +-9.400622320D+05-4.119205120D+02 2.243899515D+01-6.861572660D-04 1.544326059D-07 +-1.728244800D-11 7.722545530D-16 0.000000000D+00-9.511696500D+04-8.779256140D+01 +C2CL3F3_M CCl3-CF3 HF298=-181.440+/-2 kcal G3B3 Burcat + 3 T03/10 C 2.00CL 3.00F 3.00 0.00 0.00 0 187.3747096 -759144.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 +-5.033566310D+03 4.059489150D+02-8.856242740D+00 1.924819882D-01-8.303317500D-04 + 2.138787375D-06-2.323463932D-09 0.000000000D+00-9.534540320D+04 6.227326880D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 + 2.211342151D+04-4.551646500D+02 5.996371630D+00 4.841653830D-02-6.358484710D-05 + 4.090163790D-08-1.060235653D-11 0.000000000D+00-9.208995640D+04-2.239457060D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 +-1.549957751D+06 2.839895519D+02 2.288258868D+01-1.210168517D-03 3.277883640D-07 +-4.203624580D-11 2.088889805D-15 0.000000000D+00-1.040299700D+05-9.026502430D+01 +C2CL4_M Tetrachloroethylene HF298=-5.034 kcal Burcat G3B3 + 3 T05/08 C 2.00CL 4.00 0.00 0.00 0.00 0 165.8322000 -21064.348 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 +-5.821898980D+03 4.158580080D+02-7.790140830D+00 1.615966138D-01-6.791370520D-04 + 1.598431875D-06-1.556882412D-09 0.000000000D+00-6.205198010D+03 5.774956220D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 + 4.940446670D+04-1.030763621D+03 1.098508036D+01 1.645945662D-02-2.178412229D-05 + 1.410593520D-08-3.663931630D-12 0.000000000D+00-3.353235260D+02-2.878634227D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 +-3.067008915D+05-1.128336557D+03 1.681089243D+01-3.159107946D-04 6.850908950D-08 +-7.749796920D-12 3.556100470D-16 0.000000000D+00-1.944193938D+03-5.966771040D+01 +C2CL4+_M TetraChloroEthylene cation G3B3 Burcat HF298=209.469+/-2. kcal + 2 T10/14 C 2.00CL 4.00E -1.00 0.00 0.00 0 165.8316514 876418.296 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19183.878 + 1.202248972D+05-1.575561021D+03 1.179253400D+01 1.633689326D-02-2.204137477D-05 + 1.397467649D-08-3.487223830D-12 0.000000000D+00 1.107151353D+05-3.410019080D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19183.878 +-3.961183760D+05-9.775450900D+02 1.672733150D+01-2.907356968D-04 6.426974370D-08 +-7.375134890D-12 3.420607630D-16 0.000000000D+00 1.048763129D+05-5.848512090D+01 +C2CL5_M Pentachloroethane HF298=5.254+/-2 kcal Burcat G3B3 + 3 T03/10 C 2.00CL 5.00 0.00 0.00 0.00 0 201.2849000 21982.736 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 +-2.347098082D+03 2.669569212D+02-5.994845710D+00 1.875475558D-01-9.269788780D-04 + 2.620125855D-06-3.072786851D-09 0.000000000D+00-9.781323270D+02 5.182820040D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 + 8.290547340D+04-1.439815474D+03 1.360477578D+01 2.287267057D-02-3.773736280D-05 + 2.821963474D-08-8.104104930D-12 0.000000000D+00 6.334037840D+03-3.864899580D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 +-6.638868270D+05 3.221657150D+02 1.775607039D+01 1.075887184D-04-2.638454040D-08 + 3.315840890D-12-1.659225254D-16 0.000000000D+00-6.489877170D+03-5.464749040D+01 +C2CL5F_M PentachloroFluoroEthane G3B3 calc by Burcat HF298=-83.287+/-2. kcal + 3 T 3/14 C 2.00CL 5.00F 1.00 0.00 0.00 0 220.2833032 -348472.808 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25645.771 +-5.184803390D+03 4.903837090D+02-1.244506172D+01 2.644860554D-01-1.305569219D-03 + 3.599816860D-06-4.070582090D-09 0.000000000D+00-4.643144890D+04 7.706163360D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25645.771 + 8.506078130D+04-1.427667456D+03 1.265325080D+01 3.565835310D-02-5.615432040D-05 + 4.112930190D-08-1.167667157D-11 0.000000000D+00-3.842895360D+04-3.573586370D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25645.771 +-8.470364150D+05 2.485888277D+02 2.078474247D+01 1.051011861D-04-2.750906433D-08 + 3.605745990D-12-1.856154958D-16 0.000000000D+00-5.205789500D+04-7.241672040D+01 +C2CL6_M HexaChloroEthane Burcat G3B3 calc HF298=-162.11 kJ + 3 A 4/05 C 2.00CL 6.00 0.00 0.00 0.00 0 236.7376000 -162110.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 +-7.419377350D+03 5.565139830D+02-1.355599120D+01 2.899827521D-01-1.457610021D-03 + 4.043642730D-06-4.575996600D-09 0.000000000D+00-2.449833630D+04 7.972754020D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 + 1.298158081D+05-2.179787831D+03 1.808668441D+01 2.376179685D-02-4.173207090D-05 + 3.249070910D-08-9.594698150D-12 0.000000000D+00-1.278194441D+04-6.609499010D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 + 7.177121300D+05-3.972720870D+03 2.547985588D+01-1.470743130D-03 2.230801200D-07 +-1.503137506D-11 2.965148294D-16 0.000000000D+00-2.363421067D+03-1.059727316D+02 +C2D_M Ethynyl-D1 HF0=561.364 kJ from HF0(C2H)=563.945 kJ ATcT A + 3 T 7/12 C 2.00D 1.00 0.00 0.00 0.00 0 26.0355020 565939.853 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10967.404 +-5.956274820D+03 4.266901380D+02-8.013920940D+00 1.402618840D-01-7.419797720D-04 + 2.025985118D-06-2.272755096D-09 0.000000000D+00 6.538757820D+04 5.110234440D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10967.404 + 6.505761280D+03-4.189362140D+02 8.175806790D+00-9.784912410D-03 1.821073803D-05 +-1.321022226D-08 3.591603960D-12 0.000000000D+00 6.833609280D+04-1.941546285D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10967.404 + 2.850054759D+06-9.000096640D+03 1.466230077D+01-2.279502480D-03 3.657393830D-07 +-2.876531175D-11 8.531716440D-16 0.000000000D+00 1.235881178D+05-7.346100370D+01 +C2D2_M Acetylene-D2 HF298=53.22 kcal Burcat 1980 + 3 T11/09 C 2.00D 2.00 0.00 0.00 0.00 0 28.0496040 222672.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 + 5.771729500D+03-4.279292970D+02 1.603996067D+01-1.815956632D-01 1.312744459D-03 +-4.190139750D-06 5.110496450D-09 0.000000000D+00 2.681379169D+04-4.490333670D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 + 1.472506333D+05-2.573978468D+03 1.814438735D+01-2.743920126D-02 4.082922550D-05 +-2.771905732D-08 7.245198780D-12 0.000000000D+00 3.744103500D+04-7.946649240D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 + 1.410398118D+06-6.000760790D+03 1.435927441D+01-1.390849929D-03 2.854043699D-07 +-3.102340524D-11 1.382442878D-15 0.000000000D+00 6.117785520D+04-6.930989840D+01 +C2D2O_M Ketene-D2 HF298=9.54 kcal Burcat 1980 + 3 T11/09 C 2.00D 2.00O 1.00 0.00 0.00 0 44.0490040 39915.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 +-3.663450380D+02-1.686897214D+01 5.970073510D+00-5.203413080D-02 5.409237190D-04 +-2.007918001D-06 2.794619940D-09 0.000000000D+00 3.316489510D+03-3.041443182D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 + 8.036880520D+04-1.224541192D+03 9.364825870D+00 1.504758085D-04 7.038477330D-06 +-6.372035250D-09 1.714065955D-12 0.000000000D+00 9.197974920D+03-2.729930148D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 + 1.105972793D+06-6.305814470D+03 1.722660858D+01-1.569566496D-03 3.291490520D-07 +-3.635113690D-11 1.639035660D-15 0.000000000D+00 3.931701680D+04-8.278412530D+01 +C2D4_M Ethylene-D4 HF298=30.27 kJ Burcat 1980 + 3 T11/09 C 2.00D 4.00 0.00 0.00 0.00 0 32.0778080 30270.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 + 2.006454428D+03-1.241846186D+02 6.857679660D+00-2.876209720D-02 9.792930980D-05 + 1.651292294D-07-6.091219180D-10 0.000000000D+00 2.683786778D+03-7.770268150D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 + 9.990571150D+04-9.206920770D+02 3.505293410D+00 1.987595508D-02-1.596932313D-05 + 8.212444850D-09-2.177385628D-12 0.000000000D+00 7.418800520D+03-4.102929480D-02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 + 1.407527632D+06-8.984740840D+03 2.201532503D+01-2.229196486D-03 4.663498210D-07 +-5.137820820D-11 2.311275520D-15 0.000000000D+00 5.312490080D+04-1.192170372D+02 +C2D4O_M Acetaldehyde-D4 HF298=-43.16 kcal Chao Wilhoit & Hall Therchim1980 41,41 + 3 T11/09 C 2.00D 4.00O 1.00 0.00 0.00 0 48.0772080 -180581.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 + 2.465304194D+03-1.370207767D+02 6.625676070D+00-2.367046154D-02 1.816683797D-04 +-3.498327860D-07 2.816353992D-10 0.000000000D+00-2.289330678D+04-4.106648180D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 + 9.462749170D+04-9.195381350D+02 3.898368760D+00 2.723990689D-02-2.595814219D-05 + 1.460693926D-08-3.796602190D-12 0.000000000D+00-1.833305395D+04 6.957223240D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 + 1.046217413D+06-8.301775020D+03 2.413015417D+01-2.105435367D-03 4.432157350D-07 +-4.902727380D-11 2.210270452D-15 0.000000000D+00 2.215788401D+04-1.258866597D+02 +C2D6_M Ethane-D6 HF298=-110.60 kJ Burcat 1980 from C2H6 + 3 T11/09 C 2.00D 6.00 0.00 0.00 0.00 0 36.1060120 -110600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 + 2.976085255D+03-1.964094705D+02 8.980298730D+00-5.965249370D-02 3.257748880D-04 +-6.219279310D-07 5.654208290D-10 0.000000000D+00-1.410454484D+04-1.561911489D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 + 1.854981665D+04 7.836559890D+02-9.617412840D+00 6.361147530D-02-6.716628140D-05 + 3.981964200D-08-1.025830627D-11 0.000000000D+00-1.714512354D+04 6.968410330D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 + 1.224286358D+06-1.065557155D+04 2.776306012D+01-1.213529093D-03 6.728742520D-08 + 6.486908940D-12-6.975455440D-16 0.000000000D+00 4.360260410D+04-1.574525459D+02 +C2D6N2_M Azomethane-D6 CD3N-NCD3 HF298=28.5 kcal Chao Wilhoit & Hall + 3 T11/09 C 2.00D 6.00N 2.00 0.00 0.00 0 64.1194920 119244.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 +-4.981214480D+03 4.537109300D+02-1.135876801D+01 2.290268056D-01-1.386905428D-03 + 4.445047230D-06-5.338292990D-09 0.000000000D+00 1.093199354D+04 6.646850610D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 +-1.257206540D+05 3.220543860D+03-2.432913164D+01 1.240527561D-01-1.508974561D-04 + 9.607157210D-08-2.517970063D-11 0.000000000D+00-1.534179148D+03 1.532612042D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 + 4.618644760D+05-9.718109680D+03 3.403939320D+01-2.422278716D-03 5.047938400D-07 +-5.526417590D-11 2.464135947D-15 0.000000000D+00 6.182731030D+04-1.860584949D+02 +C2D6O_M dimethylether-D6 CD3OCD3 HF0=-45.9 kcal Burcat from CH3OCH3 Stull Westrum + 3 T01/10 C 2.00D 6.00O 1.00 0.00 0.00 0 52.1054120 -208405.704 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 + 1.129441027D+03-3.825143560D+01 2.766305770D+00 5.618117090D-02-3.710422650D-04 + 1.308228161D-06-1.431063648D-09 0.000000000D+00-2.678224643D+04 9.146608050D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 + 5.934671950D+03 1.058945186D+03-9.996680180D+00 7.344529560D-02-8.408665920D-05 + 5.309066760D-08-1.423686735D-11 0.000000000D+00-3.071803836D+04 7.590337220D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 + 1.337933123D+06-1.140874306D+04 3.165996230D+01-2.839176822D-03 5.926742570D-07 +-6.488642720D-11 2.872773151D-15 0.000000000D+00 3.543778920D+04-1.755488203D+02 +C2F2_M Difluoroacetylene ATcT C 2011 HF298=2.86+/-1.55 kJ + 3 T 7/11 C 2.00F 2.00 0.00 0.00 0.00 0 62.0182064 2860.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14167.353 +-4.737935540D+03 4.431563960D+02-1.177143615D+01 2.292866218D-01-1.362166041D-03 + 4.143302510D-06-5.068870460D-09 0.000000000D+00-2.658816492D+03 6.490541830D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14167.353 +-9.350327810D+03-9.840931180D+01 6.298706150D+00 6.920373250D-03-6.271255090D-06 + 3.519128430D-09-9.196019910D-13 0.000000000D+00-1.263349877D+03-7.233817910D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14167.353 + 5.489637970D+05-2.938197854D+03 1.237760840D+01-6.713123150D-04 1.366074416D-07 +-1.472986364D-11 6.515151440D-16 0.000000000D+00 1.519192877D+04-4.645037480D+01 +C2F4_M TetraFluoroEthylene ATcT A HF298=-675.34+/-2.0 kJ + 3 ATcT/A C 2.00F 4.00 0.00 0.00 0.00 0 100.0150128 -675340.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 + 3.042265559D+03-1.826446485D+02 8.116504010D+00-5.492560920D-02 6.086383760D-04 +-2.146109658D-06 2.731143836D-09 0.000000000D+00-8.257060370D+04-7.834082090D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 + 1.751041403D+03-3.011854699D+02 5.477017130D+00 2.318849075D-02-2.225600031D-05 + 1.014359582D-08-1.730778244D-12 0.000000000D+00-8.198858990D+04-2.119878618D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 +-8.998271610D+04-2.790747823D+03 1.806900467D+01-8.295337540D-04 1.844746365D-07 +-2.132053658D-11 9.962253940D-16 0.000000000D+00-7.075129560D+04-7.588452740D+01 +C2F5_M PentaFluooroethane Radical HF298=-215.565+/-2 kcal Burcat G3B3 + 3 T03/10 C 2.00F 5.00 0.00 0.00 0.00 0 119.0134160 -901923.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 + 2.492943654D+03-1.577817622D+02 7.537197020D+00-2.634702987D-02 3.780407990D-04 +-1.262220111D-06 1.541866536D-09 0.000000000D+00-1.102133199D+05-3.278760670D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 +-6.567388820D+04 1.238753134D+03-6.488689510D+00 7.131048820D-02-9.389956540D-05 + 6.100568280D-08-1.582880191D-11 0.000000000D+00-1.162725024D+05 6.416720630D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 +-6.357085820D+05-1.677181314D+03 2.044419007D+01-1.068689608D-03 2.345014243D-07 +-2.608700849D-11 1.168463513D-15 0.000000000D+00-1.067293401D+05-8.338091150D+01 +C2F6_M HexaFluoroEthane ATcT C HF298=-1350.52+/-1.63 kJ + 3 T 6/11 C 2.00F 6.00 0.00 0.00 0.00 0 138.0118192 -1350520.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 +-1.365220122D+03 8.578653510D+01 2.208310277D+00 2.077997890D-02 2.281344636D-04 +-1.044789672D-06 1.494981284D-09 0.000000000D+00-1.651533953D+05 1.868200649D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 +-9.065244700D+04 1.647141402D+03-9.887055230D+00 8.997991150D-02-1.185851382D-04 + 7.688089070D-08-1.989065654D-11 0.000000000D+00-1.722644414D+05 8.016700840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 +-1.329540385D+06-3.920553560D+02 2.231617200D+01-6.896708310D-04 1.688819928D-07 +-2.031100287D-11 9.647900690D-16 0.000000000D+00-1.706231904D+05-9.299024440D+01 +C2F6O2_M CF3-O-O-F3C HF298=-350.049+/-2. kcal Burcat G3B3 + 3 T 7/11 C 2.00F 6.00O 2.00 0.00 0.00 0 170.0106192 -1464605.016 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27159.280 + 3.535060820D+03-2.525822140D+02 1.368808077D+01-8.981350170D-02 8.719713200D-04 +-2.659204725D-06 2.991719866D-09 0.000000000D+00-1.786417297D+05-1.841610830D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27159.280 + 1.060565862D+05-1.325314703D+03 7.549792940D+00 6.182783770D-02-8.572844800D-05 + 5.696397400D-08-1.497676990D-11 0.000000000D+00-1.725907870D+05-7.190365090D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27159.280 +-1.599970607D+06 4.158514160D+02 2.576536619D+01-2.186478196D-04 6.223651760D-08 +-8.112554000D-12 4.055027150D-16 0.000000000D+00-1.908660024D+05-9.773338990D+01 +C2H_M ATcT HF298=568.056+/-0.3 kJ REF=ATcT A + 3 T 5/10 C 2.00H 1.00 0.00 0.00 0.00 0 25.0293400 568056.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 +-3.527428000D+03 2.008506787D+02-3.182503860D-01 2.155138812D-02 9.036752570D-05 +-7.580761020D-07 1.361452802D-09 0.000000000D+00 6.636897090D+04 2.171934393D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 + 1.679230484D+04-5.595422590D+02 8.106207600D+00-7.664159530D-03 1.259504328D-05 +-8.265510840D-09 2.101226248D-12 0.000000000D+00 6.939325960D+04-2.052127125D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 + 2.890763380D+06-8.656773490D+03 1.363586433D+01-1.774066215D-03 2.495539403D-07 +-1.553736899D-11 2.522348310D-16 0.000000000D+00 1.221990836D+05-6.732112870D+01 +C2H+_M ATcT HF298=1697.1+/-0.317 kJ CAS # 29075-95-4 + 2 T 2/09 C 2.00H 1.00E -1.00 0.00 0.00 0 25.0287914 1697100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9677.385 + 2.164660720D+04-5.944325970D+02 7.054346710D+00-4.007924960D-03 7.635809230D-06 +-5.215376520D-09 1.304070797D-12 0.000000000D+00 2.055896063D+05-1.674302743D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9677.385 + 1.053340763D+06-3.925015360D+03 9.610695560D+00-6.440322420D-04 1.134706801D-07 +-1.074282019D-11 4.226911410D-16 0.000000000D+00 2.268568733D+05-3.822808470D+01 +C2H-_M ATcT HF298=274.776+/-0.493 kJ + 2 T 2/09 C 2.00H 1.00E 1.00 0.00 0.00 0 25.0298886 274776.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9838.048 +-7.852928620D+03-2.387537686D+02 5.567604310D+00-4.538914770D-04 3.101330769D-06 +-2.351956321D-09 5.918126080D-13 0.000000000D+00 3.271891360D+04-7.967614110D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9838.048 + 9.493095780D+05-3.455735680D+03 8.979391090D+00-2.689320823D-04-1.749801081D-09 + 6.486905740D-12-4.768098420D-16 0.000000000D+00 5.295714060D+04-3.354529740D+01 +C2HBr_M Bromoacetylene ATcT C 2011 HF298=275.88+/-2.12 kJ + 3 T 6/11 C 2.00H 1.00BR 1.00 0.00 0.00 0 104.9333400 275880.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12100.724 +-2.315443191D+03 1.752509503D+02-1.234321088D+00 5.188945720D-02-1.905857490D-04 + 5.808426520D-07-8.625215020D-10 0.000000000D+00 3.117239789D+04 2.766744226D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12100.724 + 1.284806379D+05-2.176705230D+03 1.556657581D+01-1.477219077D-02 1.871768138D-05 +-1.102035758D-08 2.527513385D-12 0.000000000D+00 4.188408170D+04-6.109532870D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12100.724 + 1.130212794D+06-4.344611380D+03 1.273515548D+01-6.484763940D-04 1.079649706D-07 +-9.600552400D-12 3.527028280D-16 0.000000000D+00 5.758672390D+04-5.106092840D+01 +C2HBr2_M Dibromovinyl Radical Martin & Burcat + 3 T02/04 C 2.00H 1.00BR 2.00 0.00 0.00 0 184.8373400 333590.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 + 4.932906980D+03-2.319617340D+02 5.869416680D+00 4.125564070D-02-3.826477050D-04 + 1.697982502D-06-2.644336719D-09 0.000000000D+00 3.913197440D+04-2.833572049D-02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 + 3.316444490D+04-3.811541480D+02 5.414663380D+00 1.789734583D-02-2.250229795D-05 + 1.502933166D-08-4.089860230D-12 0.000000000D+00 4.016553510D+04 2.888550955D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 + 7.264280130D+05-3.899353100D+03 1.512229255D+01-6.534439480D-04 1.158441224D-07 +-1.100855835D-11 4.338842380D-16 0.000000000D+00 6.013206730D+04-5.610835090D+01 +C2HBr3_M Tribromoethylene Burcat G3B3 + 3 T02/04 C 2.00H 1.00BR 3.00 0.00 0.00 0 264.7413400 144180.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 + 5.355600630D+03-3.055752322D+02 8.816451360D+00-6.414376370D-04 3.257253200D-05 + 8.828365860D-08-3.480851910D-10 0.000000000D+00 1.619830364D+04-9.292591860D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 + 3.736211170D+04-5.349894140D+02 6.754593250D+00 2.422651129D-02-3.190252180D-05 + 2.161810605D-08-5.895798080D-12 0.000000000D+00 1.766555756D+04-2.758392412D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 + 5.640849850D+05-3.819887260D+03 1.811064320D+01-6.590022760D-04 1.183550270D-07 +-1.138408336D-11 4.538041140D-16 0.000000000D+00 3.552475430D+04-6.961390060D+01 +C2HBr4_M 1,1-2,2-TertraBromoethyl Radical CHBr2CBr2* Martin & Burcat JPC A 2004 + 3 A04/05 C 2.00H 1.00BR 4.00 0.00 0.00 0 344.6453400 218823.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 + 4.632646880D+03-3.384527330D+02 1.193509870D+01-2.015992223D-02 2.361455988D-04 +-7.497643940D-07 9.041293350D-10 0.000000000D+00 2.457272574D+04-1.762217756D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 +-1.189711587D+04 2.332235709D+02 4.042879660D+00 4.135554240D-02-5.635837370D-05 + 3.870471780D-08-1.062399744D-11 0.000000000D+00 2.233245612D+04 1.865536667D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 + 1.330971401D+06-6.830465270D+03 2.535267889D+01-3.118008383D-03 6.786536230D-07 +-7.507901200D-11 3.343927560D-15 0.000000000D+00 6.195367320D+04-1.087149653D+02 +C2HBr4_M 1,1-1,2-TertraBromoethyl Radical CBr3CHBr* Martin & Burcat JPC A 2004 + 3 A04/05 C 2.00H 1.00BR 4.00 0.00 0.00 0 344.6453400 243634.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 + 5.737426990D+03-3.440862500D+02 9.699230040D+00 2.238863812D-02-2.266975291D-05 + 5.353457060D-08-1.319194608D-10 0.000000000D+00 2.755059885D+04-1.210401909D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 + 3.696626600D+04-7.717982630D+02 1.138937576D+01 2.302568451D-02-3.325497660D-05 + 2.398127842D-08-6.844851700D-12 0.000000000D+00 2.965417076D+04-2.269407297D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 + 1.471919429D+06-6.860060640D+03 2.553452199D+01-3.211326490D-03 7.008436240D-07 +-7.768510170D-11 3.465572580D-15 0.000000000D+00 6.544518040D+04-1.102093912D+02 +C2HBr5_M Pentabromoethane HF298=27.03 kcal Martin Burcat JPC 108,(2004),7752 + 3 T02/04 C 2.00H 1.00BR 5.00 0.00 0.00 0 424.5493400 113093.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 + 1.237217807D+04-7.212719980D+02 1.635119491D+01 4.532096890D-03-1.504367730D-04 + 1.045114796D-06-1.910940474D-09 0.000000000D+00 1.282769702D+04-4.286252660D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 + 3.332471520D+04-4.507915790D+02 9.040141720D+00 3.738996840D-02-5.349282180D-05 + 3.828360990D-08-1.084372267D-11 0.000000000D+00 1.232703089D+04-9.097546570D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 + 1.510353076D+06-7.337810290D+03 2.816638871D+01-2.941899237D-03 6.281907920D-07 +-6.853272860D-11 3.018391363D-15 0.000000000D+00 5.179593590D+04-1.240217611D+02 +C2HCL_M ChloroAcetylen HF298=228.99+/-1.04 kJ ATcT C 2011 + 3 T 2/12 C 2.00H 1.00CL 1.00 0.00 0.00 0 60.4820400 228990.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11787.625 +-2.765391794D+03 1.778877064D+02-4.895307470D-01 3.272199270D-02-3.179018650D-05 +-3.325094850D-08 5.336839090D-11 0.000000000D+00 2.553202182D+04 2.431906678D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11787.625 + 1.260138068D+05-2.071676439D+03 1.439510360D+01-1.125507369D-02 1.357739018D-05 +-7.320945580D-09 1.478771078D-12 0.000000000D+00 3.586940580D+04-5.634285970D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11787.625 + 1.112357126D+06-4.359693170D+03 1.271407484D+01-6.314034300D-04 1.028254720D-07 +-8.893587900D-12 3.157027041D-16 0.000000000D+00 5.198920200D+04-5.247969420D+01 +C2HCLF_M 1,1-ChloroFluoroVinyl Radical Burcat G3B3 calc HF298=101.872 kJ + 3 A12/04 C 2.00H 1.00CL 1.00F 1.00 0.00 0 79.4804432 101872.032 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 + 1.111959021D+03-1.218311975D+02 8.947790870D+00-9.436211250D-02 8.402462080D-04 +-2.850874332D-06 3.628864470D-09 0.000000000D+00 1.098936070D+04-7.718220540D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 + 9.136532340D+04-1.440645502D+03 9.649494260D+00 8.968292090D-03-1.215303879D-05 + 8.627407730D-09-2.442366068D-12 0.000000000D+00 1.758284308D+04-2.669288347D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 + 7.401564100D+05-3.939993780D+03 1.497277572D+01-5.537119320D-04 8.850900000D-08 +-7.484725390D-12 2.583427800D-16 0.000000000D+00 3.252392330D+04-5.997089030D+01 +C2HCLF2_M 1,1-ChlorodifluoroEthylene cis FC-1131 HF298=-323.569 kJ Gurvich 79 + 3 T 5/10 C 2.00H 1.00CL 1.00F 2.00 0.00 0 98.4788464 -323569.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 +-2.511009230D+03 2.087317173D+02-2.283351344D+00 7.669008620D-02-2.786605875D-04 + 6.736263070D-07-6.529178160D-10 0.000000000D+00-4.139896930D+04 3.520453670D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 +-7.043979490D+03 4.210247300D+02-2.557911440D+00 5.155543820D-02-7.033653190D-05 + 4.822842630D-08-1.318674537D-11 0.000000000D+00-4.233513930D+04 3.993632990D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 + 2.989323305D+05-3.590330370D+03 1.786627739D+01-5.388158880D-04 8.785155250D-08 +-7.519155050D-12 2.606698236D-16 0.000000000D+00-2.274997479D+04-7.534337590D+01 +C2HCLF2_M 1,2-ChlorodifluoroEthylene trans HF298=-323.103 kJ Gurvich 79 + 3 T 5/10 C 2.00H 1.00CL 1.00F 2.00 0.00 0 98.4788464 -323103.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 +-6.594903080D+02 5.673291180D+01 2.350965180D+00 1.260527088D-02 1.336549085D-04 +-5.892063590D-07 8.536836920D-10 0.000000000D+00-4.085854030D+04 1.714972521D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 +-1.929046657D+03 3.061090182D+02-2.024737538D+00 5.030648840D-02-6.833159870D-05 + 4.652853000D-08-1.262957882D-11 0.000000000D+00-4.172526490D+04 3.671531690D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 + 2.570715793D+05-3.472301460D+03 1.781907690D+01-5.310731530D-04 8.791509660D-08 +-7.679200270D-12 2.735689224D-16 0.000000000D+00-2.348938577D+04-7.502739590D+01 +C2HCLF4_M CF2CLCHF2 FC-124A Burcat G3B3 HF298=-217.112+/-2 kcal + 3 T 5/10 C 2.00H 1.00CL 1.00F 4.00 0.00 0 136.4756528 -908396.608 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 +-2.900155732D+03 1.889384937D+02-1.007962104D+00 6.680798660D-02-6.053153430D-05 +-3.238596560D-07 8.518298190D-10 0.000000000D+00-1.122289091D+05 3.164396960D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 +-1.491547344D+05 2.340107696D+03-1.101431995D+01 7.973121050D-02-9.378495640D-05 + 5.574682750D-08-1.347234848D-11 0.000000000D+00-1.226227395D+05 9.100275350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 +-5.494072550D+05-3.550774990D+03 2.487940968D+01-1.739744910D-03 4.029345580D-07 +-4.726938370D-11 2.218453523D-15 0.000000000D+00-9.763082070D+04-1.134269553D+02 +C2HCLF4_M CF3CHCLF FC-124 Burcat G3B3 HF298=-222.446+/-2 kcal + 3 T 5/10 C 2.00H 1.00CL 1.00F 4.00 0.00 0 136.4756528 -930714.064 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 +-1.091375746D+03 7.763784500D+01 1.609375904D+00 4.294141080D-02 2.958545236D-06 +-2.554351609D-07 4.836638780D-10 0.000000000D+00-1.145200912D+05 2.074938229D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 +-1.219590139D+05 2.036897303D+03-1.026664134D+01 7.947573750D-02-9.470401480D-05 + 5.667685900D-08-1.374124519D-11 0.000000000D+00-1.236932683D+05 8.597079170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 +-8.774103860D+05-2.418441244D+03 2.358852113D+01-1.185773608D-03 2.806638387D-07 +-3.352215910D-11 1.595888659D-15 0.000000000D+00-1.074292707D+05-1.040885279D+02 +C2HCL2F3_M CF3-CHCL2 FC-123 Burcat G3B3 HF298=-181.035+/-2 kcal + 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -757450.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 +-1.223002718D+03 1.256951490D+02-9.284461620D-01 9.205938910D-02-3.641991160D-04 + 1.044068034D-06-1.271494363D-09 0.000000000D+00-9.388456560D+04 3.011466652D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 +-6.258129440D+04 1.180521794D+03-5.584428320D+00 7.081527970D-02-8.744882020D-05 + 5.433566790D-08-1.369735767D-11 0.000000000D+00-9.884669160D+04 6.014067570D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 +-9.181999380D+05-2.159809626D+03 2.359088278D+01-1.240342814D-03 3.003591435D-07 +-3.635254170D-11 1.744897218D-15 0.000000000D+00-8.817215990D+04-1.022831103D+02 +C2HCL2F3_M CF2CL-CHCLF FC-123A Burcat G3B3 HF298=-171.944+/-2 kcal + 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -719413.696 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 +-4.221252830D+03 2.964562865D+02-3.781507970D+00 1.070885807D-01-3.100111324D-04 + 4.575246410D-07-1.028591576D-10 0.000000000D+00-8.997002390D+04 4.464726410D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 +-1.278369944D+05 2.191139321D+03-1.145222766D+01 8.977155770D-02-1.186042993D-04 + 7.788803690D-08-2.040780384D-11 0.000000000D+00-9.911009070D+04 9.383204150D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 +-5.126648240D+05-2.096525245D+03 2.216300295D+01-3.487619110D-04 5.845457700D-08 +-5.120947830D-12 1.815313862D-16 0.000000000D+00-8.259441070D+04-9.120249140D+01 +C2HCL2F3_M CFCL2-CHF2 Burcat G3B3 HF298=-169.690+/-2 kcal + 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -709982.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 +-5.593557750D+03 3.889321120D+02-6.742977670D+00 1.442542353D-01-5.089423340D-04 + 9.374504460D-07-5.405736830D-10 0.000000000D+00-8.912037830D+04 5.583083620D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 +-1.142486355D+05 1.765160067D+03-7.054427750D+00 7.155623170D-02-8.584895460D-05 + 5.224959940D-08-1.297394862D-11 0.000000000D+00-9.624703120D+04 7.123117770D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 +-7.164398160D+05-2.897149529D+03 2.449687322D+01-1.655432063D-03 3.969727020D-07 +-4.768927680D-11 2.276304542D-15 0.000000000D+00-7.785816290D+04-1.074038199D+02 +C2HCL3_M Trichloroethylene HF298=-2.683 kcal Burcat G3B3 + 3 T05/08 C 2.00CL 4.00 0.00 0.00 0.00 0 165.8322000 -11225.672 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 +-3.329556360D+02 8.905887420D+01-5.543085700D-01 7.912797330D-02-3.516105410D-04 + 1.036505172D-06-1.277674029D-09 0.000000000D+00-3.552285050D+03 2.827066375D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 + 3.207460250D+04-4.317615960D+02 4.755612030D+00 2.905771382D-02-3.773055040D-05 + 2.518080210D-08-6.774009210D-12 0.000000000D+00-1.205175211D+03 3.862968410D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 + 5.929275060D+05-4.146788020D+03 1.819845851D+01-6.577441370D-04 1.130158173D-07 +-1.038304804D-11 3.947112130D-16 0.000000000D+00 1.876144700D+04-7.493438970D+01 +C2HCL4_M TertraChloroethyl Radical CHCl2-CCl2* Burcat G3B3 calc HF298=21.824 kJ + 3 A04/05 C 2.00H 1.00CL 4.00 0.00 0.00 0 166.8401400 21823.744 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 +-7.574701770D+03 5.562291840D+02-1.175320597D+01 2.229994778D-01-1.133144167D-03 + 3.232364760D-06-3.758286910D-09 0.000000000D+00-1.587716295D+03 7.663080720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 + 2.023767980D+04-2.524016026D+02 4.321677220D+00 4.157897000D-02-5.494109750D-05 + 3.625348390D-08-9.643041670D-12 0.000000000D+00 1.412484788D+03 9.509021280D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 +-2.006188962D+05-2.701072086D+03 2.130127793D+01-1.298434336D-03 2.630025954D-07 +-2.750065822D-11 1.173496289D-15 0.000000000D+00 1.130558253D+04-8.538304190D+01 +C2HCL5_M Pentachloro ethane Burcat G3B3 calc HF298=-160.45 kJ + 3 A04/05 C 2.00H 1.00CL 5.00 0.00 0.00 0 202.2928400 -160410.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 +-5.427726820D+03 4.949246680D+02-1.333264176D+01 2.887244836D-01-1.671896357D-03 + 5.184801070D-06-6.352973530D-09 0.000000000D+00-2.348105730D+04 7.821051330D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 + 4.101008270D+03 3.282240600D+02-4.889904870D-01 6.547438580D-02-9.100870770D-05 + 6.352159710D-08-1.773430748D-11 0.000000000D+00-2.322655312D+04 3.360129500D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 + 5.075054840D+05-6.159777270D+03 2.839131044D+01-3.314839910D-03 7.548897080D-07 +-8.677940830D-11 3.993269560D-15 0.000000000D+00 9.375256910D+03-1.324574113D+02 +C2DH_M Acetylene-D1 HF298=53.88 kcal Burcat average of C2D2 and C2H2 + 3 T 7/12 C 2.00D 1.00H 1.00 0.00 0.00 0 27.0434420 225433.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10427.742 + 4.442699740D+03-3.133075762D+02 1.218042766D+01-1.179173613D-01 7.885437610D-04 +-2.256018186D-06 2.460225730D-09 0.000000000D+00 2.685756919D+04-2.989309465D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10427.742 + 1.485715106D+05-2.313107909D+03 1.485598556D+01-1.603965702D-02 2.188292855D-05 +-1.318932345D-08 3.028873937D-12 0.000000000D+00 3.690568230D+04-6.230676350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10427.742 + 1.657336121D+06-6.341835910D+03 1.395288115D+01-1.066950899D-03 1.903598748D-07 +-1.824568446D-11 7.265416780D-16 0.000000000D+00 6.420438170D+04-6.710242910D+01 +C2HF_M Fluoroacetylen ATcT C 2011 HF298=104.419+/-0.93 kJ + 3 T 7/11 C 2.00H 1.00F 1.00 0.00 0.00 0 44.0277432 104419.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11445.908 +-9.382769040D+02 2.376070314D+01 4.435453020D+00-4.119801060D-02 5.013996830D-04 +-1.916939990D-06 2.636934576D-09 0.000000000D+00 1.105700608D+04 4.426850940D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11445.908 + 8.316951360D+04-1.413605008D+03 1.063759303D+01-2.660166122D-03 2.963724525D-06 +-5.113308180D-10-2.942057464D-13 0.000000000D+00 1.781335359D+04-3.636397100D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11445.908 + 1.180203239D+06-4.682399100D+03 1.288952407D+01-6.848697080D-04 1.121267369D-07 +-9.754351460D-12 3.485211350D-16 0.000000000D+00 3.901706530D+04-5.543036500D+01 +C2HF+_M HF298=1195.77+/-8. Burcat G3B3 Thermal Electron + 2 T 2/16 C 2.00H 1.00F 1.00E -1.00 0.00 0 44.0271946 1195770.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11333.984 + 1.139513025D+05-1.754720974D+03 1.222620658D+01-7.426594540D-03 1.036559011D-05 +-6.148263030D-09 1.380180753D-12 0.000000000D+00 1.508019062D+05-4.461832420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11333.984 + 1.253039089D+06-4.945210250D+03 1.310548424D+01-7.797877140D-04 1.348877128D-07 +-1.254839543D-11 4.855049050D-16 0.000000000D+00 1.719296765D+05-5.654487450D+01 +C2HF2(E)_M DiFluoroEthylen Radical CHF=CF Zachariah et al. JPC 100 (1996),8737 + 3 T 6/02 C 2.00H 1.00F 2.00 0.00 0.00 0 63.0261464 -42500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 +-4.335605430D+03 3.012909580D+02-3.717306950D+00 8.500098310D-02-3.612609530D-04 + 9.051590700D-07-9.369338820D-10 0.000000000D+00-7.669035800D+03 4.033150810D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 +-7.011290910D+04 1.161857792D+03-4.412859400D+00 4.004923890D-02-4.762624620D-05 + 2.953352052D-08-7.486486470D-12 0.000000000D+00-1.206492678D+04 5.217826080D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 + 6.240426590D+05-4.311879500D+03 1.553523114D+01-8.444472000D-04 1.618557993D-07 +-1.659409750D-11 7.034267530D-16 0.000000000D+00 1.689994231D+04-6.576705060D+01 +C2HF3_M TriFluoroEthylem HF298=-487.84+/-8.21 kJ ATcT C + 3 T 6/11 C 2.00H 1.00F 3.00 0.00 0.00 0 82.0245496 -487840.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14327.512 +-5.908685390D+02 6.895462500D+01 1.618717107D+00 2.777587640D-02-3.927622560D-05 + 1.460841115D-07-2.947094911D-10 0.000000000D+00-6.059182850D+04 1.894681741D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14327.512 +-1.948920656D+04 4.467897370D+02-1.584380484D+00 4.080013840D-02-4.786579470D-05 + 2.924567609D-08-7.323035860D-12 0.000000000D+00-6.225682810D+04 3.533434490D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14327.512 + 6.508331700D+05-5.160935310D+03 1.905943345D+01-1.028866593D-03 1.991762351D-07 +-2.061899060D-11 8.820020810D-16 0.000000000D+00-3.274889160D+04-8.681966190D+01 +C2HF5_M PentaFluoroEthane Burcat G3B3 calc HF298=-1120.0 kJ + 3 A 4/05 C 2.00H 1.00F 5.00 0.00 0.00 0 120.0213560 -1120000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 +-2.533785305D+02 9.423281620D+00 4.090121910D+00 1.059735928D-03 2.897289838D-04 +-1.215357536D-06 1.763995389D-09 0.000000000D+00-1.370056101D+05 1.106710459D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 +-1.514737603D+05 2.698607531D+03-1.591958525D+01 9.847467120D-02-1.268450925D-04 + 8.226417550D-08-2.144350570D-11 0.000000000D+00-1.492501373D+05 1.147428955D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 + 3.775628960D+03-4.663766320D+03 2.501348153D+01-1.570852442D-03 3.293283320D-07 +-3.574596240D-11 1.576263773D-15 0.000000000D+00-1.152532257D+05-1.167671119D+02 +HCCN_M singlet HC**-CN Burcat G3B3 HF298=125.849+/-2 kcal + 3 T04/09 C 2.00H 1.00N 1.00 0.00 0.00 0 39.0360800 526552.216 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 +-1.004324786D+03 5.510028320D+01 2.370647701D+00 3.153946998D-02-1.274985646D-04 + 2.457566108D-07-1.112208647D-10 0.000000000D+00 6.160005100D+04 1.138336827D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 +-5.308394890D+04 8.675839890D+02-9.010127180D-01 2.184983050D-02-2.437902437D-05 + 1.480822516D-08-3.742198620D-12 0.000000000D+00 5.769349650D+04 3.257749470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 + 9.113930830D+05-4.105895870D+03 1.221280852D+01-6.764713150D-04 1.193485120D-07 +-1.130798837D-11 4.450212000D-16 0.000000000D+00 8.595311520D+04-4.821951570D+01 +HCCN_M Triplet H-C*=C=N* Burcat G3B3 HF298=113.896+/-2. kcal + 3 T04/09 C 2.00H 1.00N 1.00 0.00 0.00 0 39.0360800 476540.864 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 + 1.444722334D+02-6.506094590D+01 7.665558230D+00-8.032333890D-02 7.734741410D-04 +-2.898715151D-06 3.983838040D-09 0.000000000D+00 5.600284850D+04-6.706673180D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 + 5.202857670D+03-3.680133870D+02 6.640745630D+00 2.030950735D-03 2.265863705D-06 +-3.371785520D-09 1.238915905D-12 0.000000000D+00 5.734445970D+04-9.902991560D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 + 1.051259397D+06-4.247029270D+03 1.217269228D+01-6.321939730D-04 1.064324156D-07 +-9.644668980D-12 3.637334340D-16 0.000000000D+00 8.111242010D+04-4.854052810D+01 +C2HN7O2_M 5-Azido-2-nitrotriazole Cy HF298=508.77+/-12.5 kJ REF=Osmont C&F 151, + 3 T 5/13 C 2.00H 1.00N 7.00O 2.00 0.00 0 155.0753200 508774.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25730.610 + 3.405883300D+03-2.687161783D+02 1.171000557D+01-5.087957840D-02 5.714962960D-04 +-1.681180312D-06 1.805488978D-09 0.000000000D+00 5.892372070D+04-1.767826167D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25730.610 +-7.616646090D+04 1.322898814D+03-5.842692010D+00 8.467392870D-02-9.006650170D-05 + 4.907195190D-08-1.093377209D-11 0.000000000D+00 5.208076460D+04 6.451803900D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25730.610 + 1.474377329D+06-1.210759077D+04 4.164257080D+01-3.475003660D-03 6.829373590D-07 +-7.065145210D-11 3.007705290D-15 0.000000000D+00 1.228435289D+05-2.197328677D+02 +NCCHO_M HF298=10.545 kcal Burcat G3B3 calc (unpublished) + 3 T06/04 C 2.00H 1.00N 1.00O 1.00 0.00 0 55.0354800 44120.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 +-2.871303929D+03 2.388436734D+02-3.444771780D+00 1.027265465D-01-5.803570490D-04 + 1.788226593D-06-2.193997988D-09 0.000000000D+00 3.018929605D+03 3.667728430D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 +-6.216839880D+03 1.457541882D+02 2.453363662D+00 1.629360013D-02-1.326140511D-05 + 6.436631530D-09-1.476985145D-12 0.000000000D+00 3.104590991D+03 1.473893214D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 + 1.371546533D+06-6.787620760D+03 1.720583365D+01-1.468679208D-03 2.935042212D-07 +-3.120732516D-11 1.365286424D-15 0.000000000D+00 4.330806790D+04-8.064083020D+01 +C2H(NO2)_M NitroAcetylene HCC-NO2 G3B3 calcc HF298=66.6 kcal Politzer JPC A 108 + 3 A 1/05 C 2.00H 1.00N 1.00O 2.00 0.00 0 71.0348800 278654.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 + 1.528136898D+03-2.885288256D+01 2.523027774D+00 4.333544530D-02-3.108153406D-04 + 1.494919919D-06-2.492062273D-09 0.000000000D+00 3.195550620D+04 1.291766048D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 + 1.037378870D+05-1.352212912D+03 7.992676400D+00 1.759715625D-02-2.052445455D-05 + 1.320941877D-08-3.553434690D-12 0.000000000D+00 3.855828300D+04-1.910378754D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 + 1.046685413D+06-5.923041610D+03 1.915075450D+01-9.531218150D-04 1.666660502D-07 +-1.566759229D-11 6.121907720D-16 0.000000000D+00 6.489087950D+04-8.855584720D+01 +NO2-HC_C NO2_M 1,2-Dinitroethylene rad HF298=78.489 kcal Burcat G3B3 + 3 T 3/08 C 2.00H 1.00N 2.00O 4.00 0.00 0 117.0404200 328397.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 + 2.591776412D+03-2.057697611D+02 8.864261580D+00-3.781222990D-03 4.227622850D-05 + 3.791387260D-07-1.065042332D-09 0.000000000D+00 3.757062290D+04-8.627550070D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 +-7.308761040D+04 1.672483381D+03-1.032413791D+01 8.917090520D-02-1.098929510D-04 + 6.766674140D-08-1.676991475D-11 0.000000000D+00 2.968256587D+04 8.634819450D+01 + 1000.000 3500.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 + 6.609278220D+04-5.579254610D+03 2.893146875D+01-2.433384282D-03 5.195322610D-07 +-5.694410010D-11 2.527909528D-15 0.000000000D+00 6.323378750D+04-1.372225784D+02 +HCCO_M Ketenyl rad. HF298=178.24 kJ REF=ATcT A 2005 Szalay,2005 Jacox,1998 p156. + 3 T 4/09 H 1.00C 2.00O 1.00 0.00 0.00 0 41.0287400 178242.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 + 4.471092490D+03-3.284621700D+02 1.352790005D+01-1.364288498D-01 9.735570570D-04 +-3.059005685D-06 3.690713520D-09 0.000000000D+00 2.106699572D+04-3.134427583D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 + 7.016520660D+04-1.172664800D+03 9.501204160D+00-2.454478263D-03 5.342604350D-06 +-3.660407630D-09 8.996240410D-13 0.000000000D+00 2.559008668D+04-2.751164688D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 + 1.088558596D+06-4.483467930D+03 1.244931450D+01-6.268550130D-04 1.089564140D-07 +-1.101674967D-11 5.572653560D-16 0.000000000D+00 4.662879090D+04-5.088057430D+01 +C2HO+_M HCC=O+ Ketenyl radical cation HF298=1147.93+/-2.4 kJ REF=ATcT C 2011 + 2 T 8/12 C 2.00H 1.00O 1.00E -1.00 0.00 0 41.0281914 1147930.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.723 + 1.204303381D+05-1.745178354D+03 1.237919241D+01-9.437480320D-03 1.335793145D-05 +-8.217382030D-09 1.923391698D-12 0.000000000D+00 1.450366305D+05-4.402488320D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.723 + 1.201613595D+06-4.811824190D+03 1.271679087D+01-8.718862750D-04 1.616366822D-07 +-1.609007890D-11 6.645860770D-16 0.000000000D+00 1.654140446D+05-5.310351380D+01 +C2HO-_M HCC=O- Ketenyl radical anion HF298=-53.565+/-0.85 kJ REF=ATcT C 2011 + 2 T 8/12 C 2.00H 1.00O 1.00E 1.00 0.00 0 41.0292886 -53565.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11380.200 + 8.185925340D+04-1.240596547D+03 9.415156100D+00-2.788604818D-03 5.723656600D-06 +-3.810664390D-09 9.047890730D-13 0.000000000D+00-1.826024483D+03-2.797013223D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11380.200 + 1.182608711D+06-4.829276760D+03 1.260130470D+01-7.976222590D-04 1.415689883D-07 +-1.352574798D-11 5.376827390D-16 0.000000000D+00 2.097507127D+04-5.325716130D+01 +C2HO3_M KetenylPeroxy RAD G3B3 calc by Burcat HF298=18.442+/-2 kcal + 3 T 4/15 C 2.00H 1.00O 3.00 0.00 0.00 0 73.0275400 77161.328 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16016.357 + 7.002486160D+03-4.645890790D+02 1.596266469D+01-1.224817100D-01 8.216849990D-04 +-2.447627816D-06 2.876466422D-09 0.000000000D+00 8.863688320D+03-3.883258950D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16016.357 +-2.413519217D+04 5.558052550D+02-7.276504900D-01 3.645272060D-02-4.352348630D-05 + 2.763984894D-08-7.222680090D-12 0.000000000D+00 4.962673000D+03 3.438079340D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16016.357 + 1.076101057D+06-5.843546340D+03 1.868831323D+01-8.589937320D-04 9.181937590D-08 +-3.195534210D-12-7.531574630D-17 0.000000000D+00 4.043576240D+04-8.267640750D+01 +C2HS_M EthyneThiol radical HCCS* HF298=86.215 kcal Burcat G3B3 + 3 T 4/14 C 2.00H 1.00S 1.00 0.00 0.00 0 57.0953400 360723.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12139.454 +-4.266009410D+03 2.698829319D+02-2.539810740D+00 5.118782480D-02-6.785041830D-05 +-1.697434230D-07 4.890069630D-10 0.000000000D+00 4.102488290D+04 3.359013150D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12139.454 + 8.605468620D+04-1.558647764D+03 1.240344096D+01-7.322752220D-03 1.000056042D-05 +-6.042292720D-09 1.414215932D-12 0.000000000D+00 4.910430640D+04-4.369400670D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12139.454 + 1.032488015D+06-3.992962310D+03 1.234894334D+01-4.686224470D-04 6.509274760D-08 +-4.468503380D-12 1.084098852D-16 0.000000000D+00 6.557900960D+04-4.882412550D+01 +C2H2_M Vinylidene HF298=412.272+/-0.61 kJ ATcT C 2011 + 3 T 7/11 C 2.00H 2.00 0.00 0.00 0.00 0 26.0372800 412272.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10874.168 + 2.962079897D+02-3.609678670D+01 5.498669130D+00-2.806678876D-02 2.410143713D-04 +-8.033792000D-07 1.031211323D-09 0.000000000D+00 4.837522320D+04-2.135736539D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10874.168 +-1.466841941D+04 2.787750955D+02 1.277356620D+00 1.395006665D-02-1.476619664D-05 + 9.493454010D-09-2.576684662D-12 0.000000000D+00 4.705912920D+04 1.657551348D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10874.168 + 1.888962006D+06-6.756678930D+03 1.325928388D+01-8.694797760D-04 1.296687092D-07 +-9.950996800D-12 2.977541448D-16 0.000000000D+00 8.988496660D+04-6.238117680D+01 +C2H2-_M Vinylidene anion HF298=359.01+/-1.87 kJ REF=ATcT A 2005 + 2 T 1/11 C 2.00H 2.00E 1.00 0.00 0.00 0 26.0378286 359010.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10340.970 +-2.370308685D+04 6.775938030D+02-2.379797706D+00 2.352040763D-02-2.601162572D-05 + 1.657935472D-08-4.509741390D-12 0.000000000D+00 3.910187990D+04 3.669797330D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10340.970 + 1.340901378D+06-6.195459930D+03 1.377065631D+01-1.291546243D-03 2.532518361D-07 +-2.645392296D-11 1.138847621D-15 0.000000000D+00 7.869369740D+04-6.496909760D+01 +C2H2+_M Acetylene cation HF298=1333,918+/-0.193 kJ REF=ATcT C 2011 + 2 T 9/11 C 2.00H 2.00E -1.00 0.00 0.00 0 26.0367314 1333918.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9854.227 + 2.267593438D+05-2.872198627D+03 1.503683991D+01-1.333286545D-02 1.542504035D-05 +-7.936747990D-09 1.556628684D-12 0.000000000D+00 1.735457700D+05-6.584159120D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9854.227 + 1.962878019D+06-6.873460160D+03 1.374620257D+01-8.461309130D-04 1.228086757D-07 +-9.100443390D-12 2.584701452D-16 0.000000000D+00 2.013990003D+05-6.714846180D+01 +C2H2Br2_M DiBromoethylene-trans Burcat G3B3 HF298=23.73 kcal + 3 T 5/08 C 2.00H 2.00BR 2.00 0.00 0.00 0 185.8452800 99286.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 + 2.652404374D+03-4.680933460D+01 5.409201270D-01 1.062665885D-01-7.914025560D-04 + 2.965448609D-06-4.144956590D-09 0.000000000D+00 1.040038940D+04 1.994172571D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 +-3.118732606D+04 8.653727510D+02-3.695485390D+00 4.647129340D-02-5.969395080D-05 + 4.016459330D-08-1.090953707D-11 0.000000000D+00 6.395659220D+03 4.999748590D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 + 1.503138942D+06-6.955211250D+03 1.942509612D+01-9.336303250D-04 1.426288651D-07 +-1.127525183D-11 3.517504310D-16 0.000000000D+00 5.045100910D+04-8.861613610D+01 +C2H2Br4_M 1,1,2,2-TetraBromoethane Burcat G3B3 HF298=7.82 kcal + 3 T 5/08 C 2.00H 2.00BR 4.00 0.00 0.00 0 345.6532800 32718.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 + 6.991185220D+03-3.546748390D+02 8.024521630D+00 6.461743890D-02-4.813965890D-04 + 1.948609068D-06-2.873150300D-09 0.000000000D+00 2.456748717D+03-8.362893180D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 +-6.131773910D+04 1.211967931D+03-3.121795831D+00 6.304327010D-02-8.413527620D-05 + 5.781646010D-08-1.593227485D-11 0.000000000D+00-4.410528040D+03 5.394202040D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 + 2.317615760D+06-1.043835229D+04 2.968708603D+01-3.372868920D-03 6.991016350D-07 +-7.479609970D-11 3.247341450D-15 0.000000000D+00 6.185273780D+04-1.438424050D+02 +CHCL_CH _M Burcat G3B3 calc. HF298=65.671 kcal + 3 A 8/05 C 2.00H 2.00CL 1.00 0.00 0.00 0 61.4899800 274767.464 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 +-5.482272030D+02 3.351023420D+01 3.360466020D+00 2.639980437D-03 1.892222120D-05 + 1.278392709D-07-3.732426500D-10 0.000000000D+00 3.148964680D+04 1.143013004D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 + 4.925550270D+04-4.186316010D+02 2.206310563D+00 2.531034179D-02-3.414513470D-05 + 2.437903256D-08-6.945611260D-12 0.000000000D+00 3.407113430D+04 1.256369941D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 + 1.591893593D+06-6.572857800D+03 1.611616762D+01-8.058388360D-04 1.139675003D-07 +-7.967271830D-12 1.980388369D-16 0.000000000D+00 7.056178150D+04-7.352591910D+01 +CH2_CCL2_M 1,1 Dichloroethylene HF298=2.2+/-1.4 kJ Webbook 2000 + 3 T10/10 C 2.00H 2.00CL 2.00 0.00 0.00 0 96.9426800 2200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 +-1.700605013D+03 8.975332260D+01 2.828783542D+00-1.082984078D-02 2.982147751D-04 +-1.124696942D-06 1.503785111D-09 0.000000000D+00-1.727513887D+03 1.582490391D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 + 4.664317910D+04-5.837106060D+02 3.788512040D+00 2.805004827D-02-3.557635620D-05 + 2.423597897D-08-6.714504400D-12 0.000000000D+00 1.640095672D+03 4.417158940D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 + 1.456789829D+06-7.069797770D+03 1.985716633D+01-1.189270833D-03 2.109884930D-07 +-2.005521681D-11 7.904018610D-16 0.000000000D+00 3.919738510D+04-9.461001860D+01 +C2H2CL3_M 1,1,1-Trichloroethane radical Burcat G3B3 HF298=17.176 kcal + 3 T 8/08 C 2.00H 2.00CL 3.00 0.00 0.00 0 132.3953800 71864.384 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 +-8.211007630D+03 5.833390690D+02-1.123381782D+01 1.653202461D-01-5.633492620D-04 + 1.058614192D-06-7.933051090D-10 0.000000000D+00 4.556867710D+03 7.373032420D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 + 3.953862950D+04-8.296210540D+02 7.258074070D+00 3.454697320D-02-5.229066990D-05 + 3.859677030D-08-1.104382024D-11 0.000000000D+00 1.019413346D+04-1.237289320D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 + 1.061433894D+06-4.921852600D+03 2.049266963D+01-3.797201680D-04 2.267283376D-08 + 2.315069739D-12-2.736374262D-16 0.000000000D+00 3.371503750D+04-8.850157070D+01 +C2H2F2_M 1,1 cis & trans in equil. ATcT C 2011 HF298=-332.93+/-2.3 kJ + 3 T 6/11 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -332930.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.683 + 3.638795860D+03-2.669544815D+02 1.171970315D+01-1.093561346D-01 7.526982140D-04 +-2.110617473D-06 2.301297519D-09 0.000000000D+00-4.070338820D+04-2.238732666D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.683 + 6.024635980D+04-7.224445820D+02 4.375689930D+00 1.750202090D-02-5.781961490D-06 +-4.112110770D-09 2.427296040D-12 0.000000000D+00-3.774824040D+04 5.390302510D-02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.683 +-6.880265080D+05-3.270996440D+03 1.866031361D+01-1.217793853D-03 3.009764163D-07 +-3.759688970D-11 1.860053267D-15 0.000000000D+00-2.837764424D+04-8.661693640D+01 +C2H2F2_M 1,1 DiFluoroethylene FC-1132a Gurvich,1991 HF298=-336.4+/-4 kJ + 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -336400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 + 3.863475060D+03-2.822023679D+02 1.213245342D+01-1.150591172D-01 7.951722010D-04 +-2.272354093D-06 2.547853319D-09 0.000000000D+00-4.107119010D+04-2.402367947D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 + 3.629904640D+04-1.525540113D+02-6.511988010D-01 3.844715290D-02-4.777957090D-05 + 3.158840363D-08-8.522908780D-12 0.000000000D+00-4.061942280D+04 2.579833878D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 + 1.467562283D+06-7.581205180D+03 2.016222600D+01-1.292963501D-03 2.313040404D-07 +-2.218294569D-11 8.823901970D-16 0.000000000D+00 1.378041556D+03-1.005481325D+02 +C2H2F2_M cis-DiFluoroEthylene Gurvich,1991 HF287=-306.4+/-5. kJ + 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -306500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 +-2.115462509D+02 4.957358570D+01 1.692705616D+00 3.911588830D-02-2.482906285D-04 + 1.002570103D-06-1.415555189D-09 0.000000000D+00-3.851327880D+04 1.614044632D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 +-6.286254670D+04 1.545872687D+03-1.013865480D+01 6.117946410D-02-7.625229350D-05 + 4.984717720D-08-1.325846339D-11 0.000000000D+00-4.499682740D+04 7.965130060D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 + 1.411303353D+06-7.639075480D+03 2.016295184D+01-1.280876337D-03 2.265435464D-07 +-2.144850085D-11 8.413236680D-16 0.000000000D+00 5.175626060D+03-1.005836769D+02 +C2H2F2_M trans-DiFluoroEthylene Gurvich,1991 HF298=-303.6+/-5 kJ + 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -303600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 +-4.335418010D+03 2.737050739D+02-2.224273103D+00 5.792743840D-02-1.736257851D-04 + 2.759529626D-07-4.400309040D-11 0.000000000D+00-3.898441490D+04 3.389833080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 +-1.039163020D+05 1.939584127D+03-1.092994874D+01 6.134250840D-02-7.469611260D-05 + 4.785499530D-08-1.251227641D-11 0.000000000D+00-4.681043020D+04 8.504245490D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 + 1.452325436D+06-7.675216720D+03 2.021430428D+01-1.309218665D-03 2.342044291D-07 +-2.245813433D-11 8.931373570D-16 0.000000000D+00 5.834070480D+03-1.009136760D+02 +C2H2F3_M 1,1,1-TrifluoroEthyl CF3CH2* HF298=-123.6 kcal Chen Rauk Tschuikov-Roux + 3 T 5/10 C 2.00H 2.00F 3.00 0.00 0.00 0 83.0324896 -517142.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 +-3.099961512D+02-2.593390250D+01 7.078153370D+00-6.959155970D-02 7.471721370D-04 +-2.671314929D-06 3.551775130D-09 0.000000000D+00-6.404951220D+04-2.900186293D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 +-2.040969548D+04 4.902207560D+02-2.686444997D+00 5.114526560D-02-6.458993170D-05 + 4.248333870D-08-1.131917523D-11 0.000000000D+00-6.603936110D+04 4.005176820D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 + 1.260058169D+06-7.196053820D+03 2.248052590D+01-1.245063150D-03 2.241563249D-07 +-2.162491357D-11 8.649555210D-16 0.000000000D+00-2.387825916D+04-1.095199526D+02 +C2H2F4_M CF3-CFH2 1,1,1,2 TetraFluoroEthane HFC-134a Zachariah 1996 + 3 T 5/03 C 2.00H 2.00F 4.00 0.00 0.00 0 102.0308928 -913300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 + 1.126052808D+03-8.128232020D+01 5.848936590D+00-1.694763396D-02 3.011967478D-04 +-1.047574273D-06 1.415941580D-09 0.000000000D+00-1.116171330D+05 2.541986397D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 +-1.283973875D+05 2.529316853D+03-1.630989335D+01 9.601052750D-02-1.231423322D-04 + 8.059691160D-08-2.125747297D-11 0.000000000D+00-1.231516473D+05 1.148420252D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 + 5.168435080D+05-6.103534560D+03 2.457199159D+01-7.746286500D-04 9.435001330D-08 +-6.570150990D-12 2.083024595D-16 0.000000000D+00-8.054164820D+04-1.191500403D+02 +C2H2F4_M CHF2-CHF2 1,1,2,2 TetraFluoroEthane HFC-134 Zachariah 1996 + 3 T 5/03 C 2.00H 2.00F 4.00 0.00 0.00 0 102.0308928 -883300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 + 2.969174082D+02 1.003033845D+01 2.339912220D+00 4.496831970D-02-1.456859413D-04 + 3.873582560D-07-3.762588070D-10 0.000000000D+00-1.082891978D+05 1.475527029D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 +-2.375905832D+05 4.175886520D+03-2.432149737D+01 1.115957395D-01-1.386857006D-04 + 8.839484900D-08-2.280263654D-11 0.000000000D+00-1.274726331D+05 1.610619314D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 + 7.933510980D+05-7.141667700D+03 2.542974515D+01-1.090808727D-03 1.362200159D-07 +-7.925687190D-12 1.357819787D-16 0.000000000D+00-7.040459930D+04-1.263670737D+02 +C2H2I2_M DiIodoethylene-trans HF298=207.430+/-0.43 kJ ATcT C 2011 + 3 T 9/11 C 2.00H 2.00I 2.00 0.00 0.00 0 279.8462200 207430.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.272 + 7.604887950D+03-4.450296290D+02 1.183686134D+01-2.839220490D-02 4.446477390D-05 + 3.653327120D-07-9.246115040D-10 0.000000000D+00 2.455573814D+04-2.403861181D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.272 +-2.032470375D+04 6.685387540D+02-1.928341760D+00 4.138395700D-02-5.263259910D-05 + 3.536816470D-08-9.624068510D-12 0.000000000D+00 2.020592182D+04 4.261315040D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.272 + 1.545880645D+06-7.029200720D+03 1.955408566D+01-1.002834269D-03 1.604536430D-07 +-1.352126200D-11 4.627081700D-16 0.000000000D+00 6.398002690D+04-8.731881040D+01 +CH2CN_M Methyl-Cyanid Radical MELIUS A66S + 3 T01/03 C 2.00H 2.00N 1.00 0.00 0.00 0 40.0440200 257776.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 +-2.100455061D+03 1.025029481D+02 2.814725636D+00-1.245952654D-02 3.025178153D-04 +-1.324826167D-06 2.008709315D-09 0.000000000D+00 2.913826790D+04 1.311707214D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 +-3.693721460D+03 7.902406330D+01 2.022406508D+00 1.957375619D-02-2.106660784D-05 + 1.343219698D-08-3.666510380D-12 0.000000000D+00 2.922887882D+04 1.447901336D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 + 1.745376887D+06-7.458452000D+03 1.720148106D+01-1.341338527D-03 2.468771780D-07 +-2.437053814D-11 9.977513240D-16 0.000000000D+00 7.384960760D+04-8.321026210D+01 +CH2NC_M Methylene Isocyanate radical Janoshchek & Rossi Int J Chem Kin 36,2004,661 + 3 A12/04 C 2.00H 2.00N 1.00 0.00 0.00 0 40.0440200 358230.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 +-3.343233910D+03 2.092116186D+02-6.000070670D-01 3.711717460D-02-1.986677730D-05 +-3.205013350D-07 7.437433370D-10 0.000000000D+00 4.087517110D+04 2.617671553D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 +-4.857828990D+04 6.475317090D+02 8.128495810D-02 2.128747218D-02-2.092883102D-05 + 1.215971750D-08-3.057823672D-12 0.000000000D+00 3.842453550D+04 2.679198230D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 + 2.039433927D+06-8.117870280D+03 1.731240468D+01-1.298527013D-03 2.255518692D-07 +-2.103452124D-11 8.147068920D-16 0.000000000D+00 9.050567890D+04-8.465337300D+01 +NCCH2O_M Cyanomethoxy Radical Burcat G3B3 calc HF298=41.974 kcal + 3 T06/04 C 2.00H 2.00N 1.00O 1.00 0.00 0 56.0434200 175619.216 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 +-1.094898324D+03 1.051460934D+02 5.062404610D-01 4.609226230D-02-1.879320872D-04 + 5.527306810D-07-6.561938250D-10 0.000000000D+00 1.919651923D+04 2.228315842D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 +-4.477372260D+04 9.198134740D+02-3.977420890D+00 4.139075280D-02-4.852325350D-05 + 3.147384853D-08-8.507409550D-12 0.000000000D+00 1.544781515D+04 4.884943970D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 + 1.867413796D+06-8.951713600D+03 2.126257158D+01-1.747533743D-03 3.333789210D-07 +-3.399257430D-11 1.432755583D-15 0.000000000D+00 7.176889440D+04-1.073323114D+02 +NCCH2OO_M NC-CH2-OO* Radical Burcat G3B3 calc. HF298=42.54 kcal + 3 T06/04 C 2.00H 2.00N 1.00O 2.00 0.00 0 72.0428200 177987.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 + 3.502747330D+02-5.453753890D+01 6.347631150D+00-2.330136812D-02 3.455363250D-04 +-1.407136019D-06 2.137051847D-09 0.000000000D+00 1.959747647D+04 1.094181709D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 +-1.211140493D+05 2.166460633D+03-1.063329700D+01 6.474487520D-02-7.715240020D-05 + 4.921527740D-08-1.292604736D-11 0.000000000D+00 9.540090430D+03 8.847212860D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 + 1.889424824D+06-9.590161270D+03 2.445803095D+01-1.758813163D-03 3.263868120D-07 +-3.245025900D-11 1.336754104D-15 0.000000000D+00 7.482320530D+04-1.237331717D+02 +C2H2(NO2)2_M DI-NITRO-ETHYLENE trans HF298=9.788 kcal Burcat G3B3 + 3 A 5/05 C 2.00H 2.00N 2.00O 4.00 0.00 0 118.0483600 40952.992 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 + 3.165527440D+03-2.163988341D+02 7.947824130D+00 2.202744917D-02-1.676425853D-04 + 1.037985775D-06-1.755598815D-09 0.000000000D+00 3.066587512D+03-7.437870060D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 +-2.384723639D+05 4.519835370D+03-2.795201421D+01 1.364147679D-01-1.649464277D-04 + 1.011738275D-07-2.509873402D-11 0.000000000D+00-1.808666957D+04 1.823061425D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 + 7.672256000D+05-9.234021290D+03 3.475932560D+01-2.968088795D-03 6.108455640D-07 +-6.535420630D-11 2.850072874D-15 0.000000000D+00 5.001111370D+04-1.800642358D+02 +C2H2O_M Ketene triplet CH2=C=O HF298=179.5+/-1.3 kJ Ruscic ATcT D 2013 + 3 T 3/16 C 2.00H 2.00O 1.00 0.00 0.00 0 42.0366800 179500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.523 +-6.226362410D+02 4.936071340D+01 2.432895586D+00 2.519105130D-02-2.113484084D-04 + 8.327248130D-07-1.005004692D-09 0.000000000D+00 2.016189013D+04 1.336190704D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.523 +-1.062859436D+05 2.576057123D+03-1.790652121D+01 7.801604640D-02-1.038606706D-04 + 7.099238290D-08-1.946197948D-11 0.000000000D+00 9.212701850D+03 1.213615986D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.523 + 1.197979626D+06-6.368652440D+03 1.615902981D+01-8.590949740D-04 1.293894976D-07 +-9.913210920D-12 2.908630282D-16 0.000000000D+00 5.687161840D+04-7.656549230D+01 +C2H2O+_M CH2-CO+ Ketene cation HF298=885.29+/-0.15 kJ Ruscic ATcT D 2013 + 2 T 8/14 C 2.00H 2.00O 1.00E -1.00 0.00 0 42.0361314 885290.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11814.072 + 1.693744698D+05-1.823113081D+03 9.742133760D+00 2.231376113D-03-6.246845250D-07 + 9.083855730D-10-5.010493930D-13 0.000000000D+00 1.144309201D+05-3.144950060D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11814.072 + 2.131565984D+06-8.418865340D+03 1.757224488D+01-1.411087956D-03 2.517567745D-07 +-2.415498678D-11 9.635668190D-16 0.000000000D+00 1.557866605D+05-8.776306150D+01 +HCC-OH_M Ethynol HCCOH HF298=22.3+/-4.37 kcal Allendorf Melius BAC/MP4 2002 + 3 T12/09 C 2.00H 2.00O 1.00 0.00 0.00 0 42.0366800 93303.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 +-1.145557220D+03 3.450438570D+01 4.773920250D+00-4.144271490D-02 5.248173810D-04 +-2.056672983D-06 2.894985289D-09 0.000000000D+00 9.517428060D+03 4.457667360D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 + 3.072995316D+04-5.563485220D+02 5.918352850D+00 1.209227333D-02-1.522879806D-05 + 1.149523885D-08-3.484762530D-12 0.000000000D+00 1.230610349D+04-8.423521710D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 + 2.039815202D+06-7.419054970D+03 1.636638914D+01-8.199433680D-04 1.055383583D-07 +-6.145118640D-12 8.661251350D-17 0.000000000D+00 5.479608820D+04-7.824653250D+01 +C2H2O+_M Ethynol+ HCCOH+ HF298=1067.+/-2.45 kJ REF=ATcT C 2011 + 2 T 8/11 C 2.00H 2.00O 1.00E -1.00 0.00 0 42.0361314 1067000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12494.950 + 1.192553718D+05-1.560083359D+03 1.021269091D+01 1.516499952D-03-8.798310670D-07 + 1.479464122D-09-6.788715070D-13 0.000000000D+00 1.345114347D+05-2.807681742D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12494.950 + 2.144816951D+06-7.770865230D+03 1.665957849D+01-9.527972400D-04 1.383830616D-07 +-1.028591963D-11 2.942703158D-16 0.000000000D+00 1.741245182D+05-7.552135820D+01 +C2H2O_M Oxirene HF298=275.93+/-2.95 kJ REF=ATcT C 2011 + 3 T 8/12 C 2.00H 2.00O 1.00 0.00 0.00 0 42.0366800 275930.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11925.108 + 3.031121324D+03-2.210364742D+02 1.036365664D+01-9.002259520D-02 6.227031900D-04 +-1.785152669D-06 2.021028455D-09 0.000000000D+00 3.244871160D+04-1.926634041D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11925.108 + 9.182047160D+04-1.064941211D+03 5.462711670D+00 1.832370545D-02-2.652995469D-05 + 2.038471197D-08-6.158101550D-12 0.000000000D+00 3.731600980D+04-9.097724330D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11925.108 + 1.563658226D+06-6.596213010D+03 1.635089075D+01-9.477261060D-04 1.516620820D-07 +-1.275425956D-11 4.344527370D-16 0.000000000D+00 7.071784340D+04-7.791580920D+01 +C2H2O_M Oxyrene (Ethylene-Oxide) triplet HF298=387.7+/-2.8 kJ Ruscic ATcT D 2013 + 3 T03/04 C 2.00H 2.00O 1.00 0.00 0.00 0 42.0366800 387700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.523 +-6.226388940D+02 4.936089650D+01 2.432890540D+00 2.519112228D-02-2.113489471D-04 + 8.327269030D-07-1.005007939D-09 0.000000000D+00 4.520245120D+04 1.266876290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.523 +-1.062859506D+05 2.576057213D+03-1.790652173D+01 7.801604790D-02-1.038606729D-04 + 7.099238460D-08-1.946197998D-11 0.000000000D+00 3.425326300D+04 1.206684374D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.523 + 1.197975373D+06-6.368642050D+03 1.615902009D+01-8.590904190D-04 1.293883669D-07 +-9.913069310D-12 2.908559978D-16 0.000000000D+00 8.191211170D+04-7.725858500D+01 +C2H2O+_M oxirene cation Ruscic ATcT D 2013 HF298=1112.34+/-5.3 kJ + 2 T 3/14 C 2.00H 2.00O 1.00E -1.00 0.00 0 42.0361314 1112340.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11188.302 + 2.290081053D+05-2.205532408D+03 8.596009460D+00 1.027042787D-02-1.369401640D-05 + 9.891140990D-09-2.818803409D-12 0.000000000D+00 1.442007015D+05-2.790533518D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11188.302 + 1.712582017D+06-7.170147760D+03 1.658581695D+01-1.009108375D-03 1.625356403D-07 +-1.393572923D-11 4.914994240D-16 0.000000000D+00 1.749221435D+05-8.037166970D+01 +C2H2O2_M Ketene-ol OHCH=C=O HF298=-37.084+/-2 kcal REF=Burcat + 3 T11/09 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -155159.456 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 + 2.122305172D+03-1.116263400D+02 5.671972190D+00-3.479402170D-03 5.969142340D-05 +-5.878321910D-08-8.953377780D-11 0.000000000D+00-1.992705980D+04 1.045460925D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 +-4.860946640D+04 9.124995850D+02-3.146449625D+00 3.798464640D-02-4.410338930D-05 + 2.789904647D-08-7.276809220D-12 0.000000000D+00-2.443561063D+04 4.577377190D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 + 1.938065639D+06-8.235346860D+03 1.940166077D+01-1.021698586D-03 1.490302436D-07 +-1.109221465D-11 3.158663949D-16 0.000000000D+00 2.846851429D+04-9.377333210D+01 +C2H2O2_M Ethene-di-ol HF298=-6.681+/-2 kcal REF=Elke Goos G3B3 + 3 T12/09 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -27953.304 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 +-7.968608210D+03 5.512788340D+02-9.881915880D+00 1.663775758D-01-7.541996990D-04 + 1.765695965D-06-1.625820679D-09 0.000000000D+00-7.036290250D+03 6.877742870D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 +-8.751466250D+04 1.174230109D+03-1.618296769D+00 3.285247220D-02-3.772793590D-05 + 2.381913591D-08-6.170239180D-12 0.000000000D+00-1.103433409D+04 4.348731290D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 + 2.175362281D+06-8.040997070D+03 1.866134207D+01-5.932389340D-04 3.665749980D-08 + 3.110207573D-12-3.843417670D-16 0.000000000D+00 4.346013140D+04-8.372363210D+01 +C2H2O2_M Oxyranone CH2(-O-)-C=O Burcat G3B3 calc HF=-42.523 kcal + 3 A 3/05 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -177916.232 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 + 2.421349112D+03-1.789012046D+02 9.201509510D+00-7.403914030D-02 5.151077290D-04 +-1.513314534D-06 1.848746823D-09 0.000000000D+00-2.224546835D+04-1.233133110D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 +-6.532311920D+04 1.627658379D+03-1.131276654D+01 6.269898200D-02-7.750192520D-05 + 5.061494020D-08-1.349333178D-11 0.000000000D+00-2.971391996D+04 8.562479210D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 + 1.615504550D+06-8.453546810D+03 2.058694921D+01-1.406035669D-03 2.478390926D-07 +-2.339124419D-11 9.148129730D-16 0.000000000D+00 2.580234458D+04-1.052354114D+02 +O_COH-CH_O_M Glyoxalic/Glyoxylic acid HF298=-114.14+/-2. kcal Burcat G3B3 + 3 T10/14 C 2.00H 2.00O 3.00 0.00 0.00 0 74.0354800 -477561.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14601.161 + 1.718886845D+03-7.557756290D+01 4.594938990D+00 7.670118920D-03-4.853340610D-06 + 2.696915467D-07-6.537786490D-10 0.000000000D+00-5.890112930D+04 5.541371420D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14601.161 +-2.456171132D+04 6.080979470D+02-2.719202562D+00 4.315793580D-02-4.565115840D-05 + 2.607132651D-08-6.222363310D-12 0.000000000D+00-6.173699150D+04 4.149290910D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14601.161 + 1.788557289D+06-9.290895480D+03 2.401925016D+01-1.548113904D-03 2.768901748D-07 +-2.668443011D-11 1.070468581D-15 0.000000000D+00-5.959009790D+03-1.233167088D+02 +C2H2O4_M Oxalic acid HO-CO-CO-OH HF298=-721.37+/-2.1 kJ REF=ATcT A + 3 T 1/11 C 2.00H 2.00O 4.00 0.00 0.00 0 90.0348800 -721370.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17321.662 + 1.891359076D+03-1.454418031D+02 9.526295700D+00-7.599941950D-02 6.757515620D-04 +-2.027976856D-06 2.242679169D-09 0.000000000D+00-8.840725000D+04-1.007634687D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17321.662 + 3.143258247D+04-4.026733970D+02 3.241554840D+00 3.723989900D-02-3.985388530D-05 + 2.271759308D-08-5.341554320D-12 0.000000000D+00-8.667261070D+04 9.400247080D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17321.662 + 2.003559123D+06-9.735148960D+03 2.662401139D+01-1.434797709D-03 1.854292644D-07 +-1.085320733D-11 1.665654414D-16 0.000000000D+00-3.301180580D+04-1.355706949D+02 +C2H2S_M EthyneThiol HCCSH HF298=61.607 kcal Burcat G3B3 + 3 T 4/14 C 2.00H 2.00S 1.00 0.00 0.00 0 58.1032800 257763.688 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13374.743 +-2.772044730D+03 1.966318492D+02-1.024469273D+00 5.203274360D-02-1.678862497D-04 + 4.090741190D-07-4.662619260D-10 0.000000000D+00 2.876115480D+04 2.767252076D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13374.743 + 1.238122299D+05-1.905061795D+03 1.317590944D+01-3.934352510D-03 3.660619610D-06 + 3.849995400D-10-9.243950510D-13 0.000000000D+00 3.848501800D+04-4.782557270D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13374.743 + 1.760299734D+06-6.811313760D+03 1.648121046D+01-9.983424790D-04 1.633572082D-07 +-1.418485890D-11 5.051450940D-16 0.000000000D+00 7.031995760D+04-7.603133390D+01 +C2H2S3_M S=CH-S-CH=S HF298=56.059+/-2. kcal Burcat G3B3 + 3 T 4/14 C 2.00H 2.00S 3.00 0.00 0.00 0 122.2352800 234550.856 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18131.707 + 3.203393000D+03-1.839263005D+02 6.169895800D+00 3.021064125D-02-1.831404508D-04 + 7.747730060D-07-1.081575540D-09 0.000000000D+00 2.668442031D+04-1.543061568D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18131.707 +-3.193360660D+04 1.040665931D+03-5.798674420D+00 6.480719620D-02-8.780657140D-05 + 6.073594290D-08-1.678529564D-11 0.000000000D+00 2.168548454D+04 6.020616470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18131.707 + 1.128474202D+06-6.450234700D+03 2.226468929D+01-9.137626680D-04 1.434918299D-07 +-1.170859825D-11 3.806168960D-16 0.000000000D+00 6.190140630D+04-1.027606555D+02 + +C2H3 Vinyl Radical. HF298=296.58+/-0.9 kJ from ATcT A + 3 ATcT/A C 2.00H 3.00 0.00 0.00 0.00 0 27.0452200 296580.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 +-2.922284245D+02 2.781567642D+01 2.970573713D+00 1.891567683D-02-1.794959839D-04 + 8.011000790D-07-1.142919872D-09 0.000000000D+00 3.432417660D+04 8.782026700D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 +-5.270888700D+04 1.344532354D+03-7.986780480D+00 4.379583700D-02-5.421840800D-05 + 3.667092730D-08-1.011648829D-11 0.000000000D+00 2.867877682D+04 6.686971470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 + 2.553048273D+06-9.892565200D+03 1.795973155D+01-1.384212823D-03 2.183717030D-07 +-1.806549427D-11 6.030168790D-16 0.000000000D+00 9.455440350D+04-9.463460830D+01 +C2H3+_M Vinylium FROM ORIGINAL ATcT A tables + 2 ATcT/A C 2.00H 3.00E -1.00 0.00 0.00 0 27.0446714 1122390.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11780.000 + 1.607381577D+05-2.041555104D+03 1.241283252D+01-7.721657400D-03 1.409085814D-05 +-9.106449140D-09 2.126444466D-12 0.000000000D+00 1.436976135D+05-4.781122620D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11780.000 + 2.986773191D+06-1.088989861D+04 1.979215390D+01-2.357481771D-03 4.161033220D-07 +-2.665180805D-11 2.134014753D-16 0.000000000D+00 2.002979794D+05-1.072429380D+02 +C2H3-_M ion HF298=226.256 kJ REF=ATcT A 2005 + 3 T 1/09 C 2.00H 3.00E 1.00 0.00 0.00 0 27.0457686 226583.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 +-4.980172700D+02 3.741910970D+01 2.869749925D+00 1.738969856D-02-1.408069992D-04 + 5.417600590D-07-6.560608060D-10 0.000000000D+00 2.589214559D+04 8.766392550D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 +-1.031833498D+05 2.048401875D+03-1.096599932D+01 4.640322510D-02-5.104905410D-05 + 3.157242625D-08-8.281630160D-12 0.000000000D+00 1.683403600D+04 8.434745470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 + 2.077085326D+06-9.677871960D+03 1.888448045D+01-2.015256154D-03 3.952822250D-07 +-4.131332220D-11 1.779765542D-15 0.000000000D+00 8.347393630D+04-1.013251202D+02 +CH3C_M triradical doublet ATcT C 2011 HF298=508.63+/-1.31 kJ + 3 T01/12 C 2.00H 3.00 0.00 0.00 0.00 0 27.0452200 508630.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10696.248 + 1.100301504D+03-7.631700860D+01 6.057301000D+00-2.667884773D-02 1.639300450D-04 +-3.960443440D-07 4.143450210D-10 0.000000000D+00 6.013213910D+04-4.080557170D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10696.248 +-8.928809350D+04 1.713025033D+03-8.791553830D+00 4.316335820D-02-4.996436000D-05 + 3.219940510D-08-8.630283970D-12 0.000000000D+00 5.219878000D+04 7.174689720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10696.248 + 2.376409879D+06-9.828198400D+03 1.851082851D+01-1.748023358D-03 3.192722420D-07 +-3.125507715D-11 1.268612835D-15 0.000000000D+00 1.191118772D+05-9.880442230D+01 +CH3Cquartet_M Ethylidyne quartet HF298=637.5+/-2.3 kJ Ruscic ATcT D 2013 + 3 T 3/16 C 2.00H 3.00 0.00 0.00 0.00 0 27.0452200 637500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10234.570 +-6.957426460D+02 4.838454880D+01 2.660561962D+00 1.870849737D-02-1.362884531D-04 + 4.676793130D-07-5.001337870D-10 0.000000000D+00 7.528763910D+04 1.015888940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10234.570 +-1.607442077D+05 2.944096016D+03-1.605968790D+01 5.960260880D-02-6.952641990D-05 + 4.417334190D-08-1.160359555D-11 0.000000000D+00 6.203127050D+04 1.132425401D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10234.570 + 2.442808499D+06-1.025756154D+04 1.866517415D+01-1.769654893D-03 3.182942270D-07 +-3.068843631D-11 1.227163941D-15 0.000000000D+00 1.372383843D+05-1.002448125D+02 +CH3C+_M Triradical Cation ATcT C 2011 HF298=1332.93+/-2.71 kJ + 2 T 2/12 C 2.00H 3.00E -1.00 0.00 0.00 0 27.0446714 1332930.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11660.591 + 5.340663400D+04-2.203150932D+02 2.402059366D+00 1.532471904D-02-1.345816087D-05 + 7.815489250D-09-2.091887963D-12 0.000000000D+00 1.604552451D+05 9.007228320D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11660.591 + 2.403922026D+06-9.671461690D+03 1.863308788D+01-1.859179292D-03 3.533910460D-07 +-3.596421590D-11 1.514613161D-15 0.000000000D+00 2.173932212D+05-9.901671060D+01 +CH3C-_M triradical anion HF298=448.65+/-2.68 kJ REF=ATcT C 2011 + 2 T 1/12 C 2.00H 3.00E 1.00 0.00 0.00 0 27.0457686 448650.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10706.234 +-6.883798500D+04 1.464196896D+03-7.015711910D+00 3.502006830D-02-3.103051704D-05 + 1.476198073D-08-3.005016924D-12 0.000000000D+00 4.616819850D+04 6.194284740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10706.234 + 1.298652924D+06-7.713450350D+03 1.803419992D+01-1.831983361D-03 3.781327700D-07 +-4.122909810D-11 1.839256941D-15 0.000000000D+00 9.693862590D+04-9.425929910D+01 +C2H3Br_M Bromoethylene HF298=74.07+/-1.18 kJ REF+ATcT A + 3 T 4/07 C 2.00H 3.00BR 1.00 0.00 0.00 0 106.9492200 74070.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 +-4.038023700D+02 1.479566630D+01 4.156801660D+00-1.282924574D-02 1.652908654D-04 +-4.985507820D-07 6.204587440D-10 0.000000000D+00 7.390529070D+03 9.168968540D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 +-5.831700020D+04 1.318953692D+03-8.072728850D+00 5.238934520D-02-6.495499160D-05 + 4.321638450D-08-1.169807861D-11 0.000000000D+00 1.770394366D+03 7.013112680D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 + 2.469969801D+06-1.022363502D+04 2.111140284D+01-1.423442567D-03 2.241744096D-07 +-1.851956416D-11 6.174359170D-16 0.000000000D+00 6.849691960D+04-1.090339928D+02 +CH2Br-COOH_M Bromoacetic acid Dorofeeva JPCRD 30 (2001), 475 + 3 T 6/03 C 2.00H 3.00O 2.00BR 1.00 0.00 0 138.9480200 -383500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 + 1.261205546D+03-9.948938450D+01 6.855649360D+00-1.725697179D-02 2.173333077D-04 +-6.379631350D-07 7.678927150D-10 0.000000000D+00-4.784672990D+04 7.685597190D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 +-7.654774610D+04 1.625744210D+03-9.232480470D+00 6.851046540D-02-8.341205030D-05 + 5.389802050D-08-1.421772901D-11 0.000000000D+00-5.529903430D+04 8.099143430D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 + 2.219803717D+06-1.058070449D+04 2.653209586D+01-1.191187291D-03 1.189897631D-07 +-3.431268920D-12-1.437345521D-16 0.000000000D+00 1.319089350D+04-1.347708927D+02 +CH3CBr3_M 1,1,1-Tribromoethane CH3CBr3 Burcat G3B3 HF298=0.76 kcal + 3 T 5/08 C 2.00H 3.00BR 3.00 0.00 0.00 0 266.7572200 3179.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 +-3.428712010D+03 3.308289060D+02-8.233581950D+00 1.950406056D-01-9.870446140D-04 + 2.772752205D-06-3.221464400D-09 0.000000000D+00-2.980540269D+03 5.826436590D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 +-1.411707296D+05 1.935911170D+03-5.584508780D+00 5.855879810D-02-6.750036770D-05 + 4.094682540D-08-1.015149567D-11 0.000000000D+00-1.153858394D+04 6.543813740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 + 1.720055479D+06-8.584994220D+03 2.610703970D+01-1.402045880D-03 2.462559754D-07 +-2.322934124D-11 9.100864680D-16 0.000000000D+00 4.691718020D+04-1.258635006D+02 +C2H3CL_M ATcT C 2011 HF298=22.1+/-0.34 + 3 T 6/11 C 2.00H 3.00CL 1.00 0.00 0.00 0 62.4979200 22100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 + 3.722977050D+01-1.539552324D+01 4.880044060D+00-1.917109754D-02 1.696600637D-04 +-4.338641110D-07 5.011620350D-10 0.000000000D+00 1.270970525D+03 4.938422210D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 +-4.345645830D+04 1.241756796D+03-8.699681730D+00 5.558577390D-02-7.029940020D-05 + 4.751804890D-08-1.305459661D-11 0.000000000D+00-3.906233250D+03 7.140002560D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 + 2.267340655D+06-1.000243919D+04 2.133189198D+01-1.598789596D-03 2.746727745D-07 +-2.518626075D-11 9.542560860D-16 0.000000000D+00 6.038743370D+04-1.116581493D+02 +C2H3CLN2_M 3-Me-3Cl-Diazirine (N=NC)CLCH3 HF298=218.+/-40. kJ REF=ATcT F 2015 + 3 T 6/16 C 2.00H 3.00CL 1.00N 2.00 0.00 0 90.5114000 218000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15782.453 +-7.683684000D+03 4.898292580D+02-7.259625580D+00 1.030058975D-01-2.214606416D-04 +-6.208103830D-08 8.208316710D-10 0.000000000D+00 2.269502770D+04 5.756224650D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15782.453 +-1.423519036D+05 2.308881067D+03-1.215911822D+01 7.424224030D-02-8.857715560D-05 + 5.602807150D-08-1.450694809D-11 0.000000000D+00 1.359080655D+04 9.404745930D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15782.453 + 2.226576059D+06-1.098896096D+04 2.752077065D+01-1.868027908D-03 3.340232910D-07 +-3.203699200D-11 1.274913991D-15 0.000000000D+00 8.766954110D+04-1.454505547D+02 +CH3COCL_M Acetyl Chloride HF298=-241.459+/-0.6 kJ ATcT C 2011 + 3 T 8/11 C 2.00H 3.00O 1.00CL 1.00 0.00 0 78.4973200 -241459.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14728.307 + 3.075003084D+02-4.448370150D+01 5.359058140D+00-1.199161952D-02 2.230455863D-04 +-8.701292090D-07 1.251941292D-09 0.000000000D+00-3.068671759D+04 3.087778046D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14728.307 +-1.084486578D+05 1.768568567D+03-7.269026130D+00 4.832275880D-02-5.116697260D-05 + 3.017952477D-08-7.506395040D-12 0.000000000D+00-3.906558080D+04 6.922551690D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14728.307 + 2.728889920D+06-1.188160505D+04 2.512203919D+01-2.096595756D-03 3.834035930D-07 +-3.765773160D-11 1.535575849D-15 0.000000000D+00 3.975167940D+04-1.339159619D+02 +CH2CL-COOH_M Chloroacetic acid Dorofeeva JPCRD 30 (2001), 475 + 3 T 6/03 C 2.00H 3.00O 2.00CL 1.00 0.00 0 94.4967200 -427600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 +-3.392547970D+02 1.110122279D+01 4.080429330D+00 1.149532023D-02 6.303729890D-05 +-2.452895771D-07 3.802809800D-10 0.000000000D+00-5.346709320D+04 1.118838521D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 +-1.100242123D+05 2.138158840D+03-1.211980092D+01 7.474046480D-02-9.031926690D-05 + 5.783008220D-08-1.512992611D-11 0.000000000D+00-6.299719190D+04 9.605452030D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 + 2.123118360D+06-1.049379479D+04 2.647064535D+01-1.203394050D-03 1.411322273D-07 +-8.179337050D-12 1.599402308D-16 0.000000000D+00 7.155960020D+03-1.358236627D+02 +CH3CCL3_M 1,1,1-Trichloroethane Ruscic & Burcat B3LYP-G3 + HF298 Manion + 3 T11/03 C 2.00H 3.00CL 3.00 0.00 0.00 0 133.4033200 -144600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 +-1.123619596D+04 8.008208710D+02-1.732195899D+01 2.482476384D-01-1.129814532D-03 + 2.856488509D-06-2.995963104D-09 0.000000000D+00-2.211723934D+04 9.671433900D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 +-1.190579028D+05 1.655871399D+03-6.325616580D+00 6.305079060D-02-7.580483860D-05 + 4.758802030D-08-1.212975508D-11 0.000000000D+00-2.756010611D+04 6.363575200D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 + 1.741175660D+06-8.764349080D+03 2.608017110D+01-1.350284329D-03 2.286217604D-07 +-2.069587426D-11 7.749215400D-16 0.000000000D+00 3.020679652D+04-1.304843183D+02 +CH3CD3_M 1,1,1-Deutherated Ethane Ruscic and Burcat G3B3LYP calc 2004 + 3 T11/03 C 2.00H 3.00D 3.00 0.00 0.00 0 33.0875260 -107570.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 +-1.492758368D+03 1.359748668D+02-5.183780280D-01 6.671156190D-02-4.366122950D-04 + 1.585091826D-06-2.064749269D-09 0.000000000D+00-1.483291065D+04 2.208455557D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 +-9.843753110D+04 2.176762446D+03-1.376197442D+01 6.616320990D-02-7.114440400D-05 + 4.372107940D-08-1.150017836D-11 0.000000000D+00-2.396012915D+04 9.733479550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 + 3.610269530D+06-1.666504742D+04 3.131769964D+01-3.272594620D-03 6.272993890D-07 +-6.429312170D-11 2.724038523D-15 0.000000000D+00 8.426327920D+04-1.857826659D+02 +C2H3F_M FluoroEthylene Gurvich, 1991 + 3 tpis91 C 2.00H 3.00F 1.00 0.00 0.00 0 46.0436232 -140100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 + 1.004028717D+03-7.258831720D+01 6.043282840D+00-2.742800316D-02 1.669413336D-04 +-3.262491010D-07 3.018208182D-10 0.000000000D+00-1.798372901D+04-1.219667289D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 +-7.304811120D+04 1.808666383D+03-1.245493578D+01 6.405175290D-02-8.015881690D-05 + 5.342751760D-08-1.449763709D-11 0.000000000D+00-2.592411808D+04 9.103049560D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 + 2.283027588D+06-1.027003730D+04 2.147608001D+01-1.643219749D-03 2.826144842D-07 +-2.595090234D-11 9.848845110D-16 0.000000000D+00 4.243498960D+04-1.145898994D+02 +C2H3F2_M Radical HF298=-72.3 kcal REF=Chen Rauk Tschuikow-Roux JPC 93 + 3 T 3/10 C 2.00H 3.00F 2.00 0.00 0.00 0 65.0420264 -302503.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 + 4.217336280D+02-3.217389860D+01 4.943427990D+00-2.021800970D-02 3.367809520D-04 +-1.338981130D-06 1.923878577D-09 0.000000000D+00-3.800120850D+04 5.520556740D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 +-1.300346588D+05 2.079177274D+03-9.671610160D+00 5.667472220D-02-6.271632230D-05 + 3.782904830D-08-9.524386700D-12 0.000000000D+00-4.781660630D+04 8.159498460D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 + 2.265551804D+06-1.084223568D+04 2.487150913D+01-2.120508880D-03 4.061260350D-07 +-4.161145380D-11 1.763015030D-15 0.000000000D+00 2.521305387D+04-1.312680270D+02 +CH3CF3_M 1,1,1-Trifluoroethane Ruscic and Burcat G3B3LYP calc + 3 T11/03 C 2.00H 3.00F 3.00 0.00 0.00 0 84.0404296 -755655.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 +-1.377810077D+03 8.789794820D+01 2.235684801D+00 2.467147835D-03 2.527852566D-04 +-1.058469552D-06 1.525390914D-09 0.000000000D+00-9.301849890D+04 1.654094195D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 +-9.792056230D+04 1.766761748D+03-1.047025816D+01 7.179745020D-02-8.696744790D-05 + 5.567238490D-08-1.454347429D-11 0.000000000D+00-1.006828771D+05 8.162251700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 + 2.216380412D+06-1.095245917D+04 2.740803889D+01-1.802383154D-03 3.165532250D-07 +-2.979736606D-11 1.163108958D-15 0.000000000D+00-2.966374005D+04-1.467044923D+02 +C2H3I_M Iodoethylene ATcT C HF298=130.56+/-1.12 kJ + 3 T 6/11 C 2.00H 3.00I 1.00 0.00 0.00 0 153.9496900 130560.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 +-5.991528280D+02 2.950525086D+01 3.803887770D+00-1.112358659D-02 1.994349836D-04 +-7.433428480D-07 1.066977974D-09 0.000000000D+00 1.410424855D+04 1.339991914D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 +-8.225250770D+04 1.628997545D+03-9.280318310D+00 5.506618420D-02-6.780336710D-05 + 4.494515550D-08-1.217557570D-11 0.000000000D+00 6.980796000D+03 8.013736290D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 + 2.308153554D+06-1.004374744D+04 2.142275865D+01-1.651130787D-03 2.887608788D-07 +-2.701819548D-11 1.046938762D-15 0.000000000D+00 7.376959130D+04-1.078117011D+02 +CH3CN_M Methyl-Cyanid Melius R4A + 3 T01/03 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519600 74040.064 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 +-4.649490110D+03 2.823131212D+02-2.128992646D+00 5.352151060D-02-1.309779216D-04 +-2.490517400D-08 5.441996350D-10 0.000000000D+00 6.497985560D+03 3.135921409D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 +-1.122737345D+05 1.920539504D+03-8.910690360D+00 4.578222820D-02-4.921556410D-05 + 3.034707254D-08-7.977792750D-12 0.000000000D+00-1.413648262D+03 7.412277070D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 + 2.832369559D+06-1.211419144D+04 2.303101482D+01-2.310227322D-03 4.369402830D-07 +-4.424067510D-11 1.854072785D-15 0.000000000D+00 8.003506850D+04-1.276833918D+02 +CH3NC_M Methyl-IsoCyanid Melius R4B + 3 T01/03 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519600 163498.168 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 +-5.447117950D+03 4.202746310D+02-8.290591220D+00 1.634587202D-01-9.531688370D-04 + 2.830854907D-06-3.306187730D-09 0.000000000D+00 1.683460210D+04 5.339847850D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 +-1.597999630D+05 2.579125965D+03-1.119156698D+01 4.808594450D-02-4.856221750D-05 + 2.798425763D-08-6.940372140D-12 0.000000000D+00 6.009921140D+03 8.877066040D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 + 2.873803913D+06-1.231158225D+04 2.321682285D+01-2.397183257D-03 4.584467950D-07 +-4.692324450D-11 1.986719257D-15 0.000000000D+00 9.201716940D+04-1.287070495D+02 +C2H3N_M 1-H aziridine cy(-CH=CH-NH-) HF298=377.677+/-8. kJ Burcat G3B3 + 3 T12/14 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519600 377677.128 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11563.885 + 2.772022429D+03-1.913166656D+02 9.142715230D+00-6.678320700D-02 4.145180430D-04 +-1.030115946D-06 1.051790069D-09 0.000000000D+00 4.464756150D+04-1.412701421D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11563.885 +-2.753383228D+04 1.049373465D+03-8.168969400D+00 5.499971730D-02-7.084020920D-05 + 4.835881560D-08-1.331775345D-11 0.000000000D+00 3.988020630D+04 6.632110320D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11563.885 + 2.452892939D+06-1.012331574D+04 2.080399349D+01-1.244613735D-03 1.765883829D-07 +-1.241755588D-11 3.126901339D-16 0.000000000D+00 1.044449677D+05-1.102193499D+02 +C2H3N_M 2-H aziridine cy(-CH2-CH=N-) HF298=273.906+/-8. kJ Burcat G3B3 + 3 T12/14 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519600 273905.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10779.273 +-2.431295104D+02 2.545858510D+01 2.993531435D+00 1.943040195D-02-1.913923126D-04 + 8.725476770D-07-1.202479987D-09 0.000000000D+00 3.157492215D+04 9.981710700D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10779.273 +-1.223495702D+05 2.715486088D+03-1.805895896D+01 7.621145960D-02-9.422179420D-05 + 6.186108080D-08-1.655848575D-11 0.000000000D+00 1.977590172D+04 1.218361336D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10779.273 + 2.395343041D+06-1.080227967D+04 2.162807595D+01-1.646329323D-03 2.752071001D-07 +-2.447496989D-11 8.958839930D-16 0.000000000D+00 9.557338380D+04-1.174731493D+02 + +NCCH2OH Cyanomethanol Burcat G3B3 calc. HF298=-11.881 kcal + 3 T06/04 C 2.00H 3.00N 1.00O 1.00 0.00 0 57.0513600 -49710.104 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 +-1.482599682D+03 1.015282252D+02 1.581761862D+00 1.753329672D-02 9.081842950D-05 +-5.700791090D-07 1.024615334D-09 0.000000000D+00-7.962196630D+03 1.887537190D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 +-1.168088823D+05 2.127892614D+03-1.191989757D+01 6.677184670D-02-8.234211990D-05 + 5.421656300D-08-1.454644274D-11 0.000000000D+00-1.728103924D+04 9.146806920D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 + 2.528736341D+06-1.092206338D+04 2.382181992D+01-1.439524732D-03 2.187706837D-07 +-1.724320221D-11 5.376291270D-16 0.000000000D+00 5.700313520D+04-1.257820354D+02 +NC-CH2-O-OH_M Cyanomethylperoxide Burcat G3B3 calc HF298=7.045 kcal + 3 A08/04 C 2.00H 3.00N 1.00O 2.00 0.00 0 73.0507600 29476.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 +-2.742428451D+03 1.946989087D+02-1.634039342D+00 8.786167600D-02-3.090722624D-04 + 4.878297440D-07-3.863978770D-11 0.000000000D+00 8.048735320D+02 3.215385790D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 +-1.377324374D+05 2.367827621D+03-1.104608082D+01 6.996194890D-02-8.632459470D-05 + 5.708122640D-08-1.540541198D-11 0.000000000D+00-9.566780640D+03 9.146447020D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 + 3.081209348D+06-1.274970037D+04 2.803052981D+01-2.180057766D-03 3.418050350D-07 +-2.747653892D-11 8.734623330D-16 0.000000000D+00 7.738185640D+04-1.479817805D+02 +C2H3NO2_M CH2=CH-NO2 Nitroethylene HF298=7.055 kcal Burcat G3B3 + 3 T 5/10 C 2.00H 3.00N 1.00O 2.00 0.00 0 73.0507600 29518.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 + 4.076944430D+02-6.571817070D+01 6.599384720D+00-2.703357932D-02 2.429779613D-04 +-5.953826090D-07 6.104114860D-10 0.000000000D+00 1.904688192D+03-3.521341220D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 +-1.329397280D+05 2.728261445D+03-1.783641734D+01 9.106726390D-02-1.104518367D-04 + 6.988252080D-08-1.803115486D-11 0.000000000D+00-1.032370235D+04 1.233453196D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 + 1.967680861D+06-1.109387703D+04 2.853035128D+01-2.644813851D-03 5.175075350D-07 +-5.341634270D-11 2.265077417D-15 0.000000000D+00 6.463365740D+04-1.526857696D+02 +CH3C(O)O-NO2_M ACETYL-NITRAT HF298=-72.575 kcal HF0=-69.072 kcal Burcat G3B3 + 3 T10/05 C 2.00H 3.00N 1.00O 4.00 0.00 0 105.0495600 -303653.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 + 8.298844590D+03-5.421038890D+02 1.509566168D+01-5.296121100D-02 2.379043557D-04 +-1.090916436D-07-5.074823180D-10 0.000000000D+00-3.720910690D+04-3.830801560D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 +-7.611058020D+04 1.570111830D+03-7.306507160D+00 6.856523070D-02-7.055164200D-05 + 3.930614580D-08-9.297867740D-12 0.000000000D+00-4.604113190D+04 7.116057580D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 + 2.567862333D+06-1.487214537D+04 3.813023800D+01-4.450697520D-03 9.312795250D-07 +-1.017026793D-10 4.526675110D-15 0.000000000D+00 4.541699160D+04-2.097407927D+02 +C2H3NO5_M PEROXY-ACETYL-NITRAT CH3C(O)O-ONO2 HF298=-60.861 kcal Burcat G3B3 + 3 T10/05 C 2.00H 3.00N 1.00O 5.00 0.00 0 121.0489600 -254642.424 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 + 1.310449956D+03-1.649238119D+02 8.323815260D+00 7.209748620D-03 5.615938690D-05 + 4.325158410D-08-2.616206493D-10 0.000000000D+00-3.294311320D+04-7.505998820D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 +-5.672453260D+04 1.333911348D+03-6.601107980D+00 7.750187480D-02-8.450416560D-05 + 4.959642380D-08-1.225805547D-11 0.000000000D+00-3.923884470D+04 6.697790090D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 + 2.274626948D+06-1.462531786D+04 4.101294010D+01-4.512532680D-03 9.647855360D-07 +-1.071795372D-10 4.833997210D-15 0.000000000D+00 4.821178480D+04-2.239397671D+02 +C2H3NS_M MercaptoAcetonitrile HS-CH2-CN HF298=31.181+/-2 kcal Burcat G3B3 + 3 T 3/16 C 2.00H 3.00N 1.00S 1.00 0.00 0 73.1179600 130461.304 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15076.348 +-1.148297173D+03 1.340553108D+02-1.042171948D+00 7.295088310D-02-3.180661060D-04 + 8.834743300D-07-9.405611110D-10 0.000000000D+00 1.350408465D+04 2.929361309D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15076.348 + 2.932017128D+02 4.023001100D+02-2.498605011D+00 4.891861370D-02-6.577557210D-05 + 4.735495750D-08-1.371167267D-11 0.000000000D+00 1.246433270D+04 3.998905550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15076.348 + 2.352764625D+06-1.035462181D+04 2.414549047D+01-1.729307765D-03 3.032645458D-07 +-2.837167051D-11 1.096339735D-15 0.000000000D+00 7.487985320D+04-1.236677680D+02 +C2H3N3_M 1H-1,2,4-Triazole Cy HF298=192.7+/-0.8 kJ Jimenez & JCT 21,(1989),759 + 3 T 5/13 C 2.00H 3.00N 3.00 0.00 0.00 0 69.0654400 806256.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11844.991 + 1.349395778D+03-8.512289560D+01 5.974792300D+00-1.910614662D-02 4.194965040D-05 + 3.453595340D-07-7.552418150D-10 0.000000000D+00 9.582815000D+04 4.470061290D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11844.991 +-2.347769133D+05 4.843431040D+03-3.420819160D+01 1.333647628D-01-1.655849316D-04 + 1.061394019D-07-2.753281268D-11 0.000000000D+00 7.412419440D+04 2.090437449D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11844.991 + 1.972506744D+06-1.133600127D+04 2.735304378D+01-1.386771563D-03 1.978521395D-07 +-1.411507432D-11 3.681964520D-16 0.000000000D+00 1.596803840D+05-1.509206413D+02 +CH3CO_M ACETYL RADICAL IUPAC Task Force on Selected Radicals + 3 IU3/03 C 2.00H 3.00O 1.00 0.00 0.00 0 43.04462 -10300.000 + 50.000 200.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 +-0.289526090D+03-0.224742331D+02 0.605096002D+01-0.271517644D-01 0.215987228D-03 +-0.680810164D-06 0.929713833D-09 0.000000000D+00-0.270326257D+04 0.312464303D+00 + 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 +-0.832517467D+05 0.166349507D+04-0.821828123D+01 0.440865769D-01-0.466819786D-04 + 0.281559250D-07-0.727271377D-11 0.000000000D+00-0.101449608D+05 0.727981860D+02 + 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 + 0.241707944D+07-0.110326222D+05 0.221114619D+02-0.223777883D-02 0.434799315D-06 +-0.450988885D-10 0.193091426D-14 0.000000000D+00 0.627792109D+05-0.117810562D+03 +CH3CO+_M Acetylium Ion from B Ruscic ACTIVE TABLES generator. HF298=665.789 kJ. + 2 TT8/11 C 2.00H 3.00O 1.00E -1.00 0.00 0 43.0440714 665789.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11977.000 +-9.502446620D+04 1.753104579D+03-9.037540410D+00 4.937113420D-02-5.705421630D-05 + 3.708566560D-08-1.007656173D-11 0.000000000D+00 7.120423841D+04 7.361901970D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11977.000 + 2.813803848D+06-1.196089831D+04 2.303011402D+01-2.341154304D-03 4.487660480D-07 +-4.602119540D-11 1.951358410D-15 0.000000000D+00 1.507340906D+05-1.273376802D+02 +C2H3O-_M CH3CO- HF298=-55.6+/-1.9 kJ Ruscic ATcT C 2011 + 3 T 6/13 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 -55600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12590.431 +-8.872475940D+02 5.966248370D+01 2.688520178D+00 7.327079300D-03 5.841516560D-05 +-1.880523845D-07 2.068299528D-10 0.000000000D+00-8.398147330D+03 1.249648980D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12590.431 +-1.154453080D+04 3.665546040D+02-9.421036060D-01 3.109900063D-02-3.500463560D-05 + 2.267723307D-08-6.191232510D-12 0.000000000D+00-9.648298290D+03 2.977120599D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12590.431 + 2.332586085D+06-1.001819238D+04 2.121261276D+01-1.843678861D-03 3.426603750D-07 +-3.412411250D-11 1.408161752D-15 0.000000000D+00 5.140462570D+04-1.111895109D+02 +CH2_CHO _M Vinyl-Oxy radical HF298=3.048 kcal Burcat G3B3 + 3 T04/06 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 12752.832 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 + 1.621003053D+03-1.336813369D+02 8.316742440D+00-6.778271030D-02 5.150794820D-04 +-1.619358201D-06 2.039414908D-09 0.000000000D+00 5.302547250D+02-9.071744400D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 +-8.571233740D+04 1.693439410D+03-9.814733180D+00 5.378622230D-02-6.321376500D-05 + 4.028270780D-08-1.057166173D-11 0.000000000D+00-7.382702990D+03 7.868486870D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 + 2.444527789D+06-1.055828110D+04 2.160883135D+01-1.683308971D-03 2.905578803D-07 +-2.685860497D-11 1.028908326D-15 0.000000000D+00 6.288537110D+04-1.148573062D+02 +C2H3O_M Ethylene Oxide (Oxyran) radical Burcat G3B3 calc HF298=164.47 kJ + 3 A 1/05 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 164473.040 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 +-6.249174130D+02 5.035990420D+01 2.370345336D+00 2.679031770D-02-2.307943676D-04 + 9.384032040D-07-1.178438088D-09 0.000000000D+00 1.833856930D+04 1.335231790D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 +-1.690943318D+05 3.598590680D+03-2.415994141D+01 9.496480590D-02-1.214286347D-04 + 8.100213950D-08-2.184447090D-11 0.000000000D+00 2.616433556D+03 1.555550362D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 + 2.128234000D+06-1.005583145D+04 2.113582112D+01-1.460789489D-03 2.351904524D-07 +-1.991372381D-11 6.838252120D-16 0.000000000D+00 7.748407760D+04-1.127030193D+02 +C2H3O2_M Acetaldehide radical *CH2CH=O HF298=3.048+/-2 kcal REF=Burcat + 3 T03/10 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 12752.832 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 +-1.191846627D+03 5.984551610D+01 3.243476440D+00-5.532452180D-03 1.544231919D-04 +-5.948897680D-07 8.978430640D-10 0.000000000D+00-1.365416584D+02 1.178659712D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 +-1.103905089D+05 2.157229791D+03-1.298996819D+01 6.567174620D-02-8.322557610D-05 + 5.535497260D-08-1.488010287D-11 0.000000000D+00-9.540491100D+03 9.606171580D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 + 2.095180261D+06-9.093467360D+03 2.006590299D+01-1.274533909D-03 2.008519122D-07 +-1.657365760D-11 5.507099380D-16 0.000000000D+00 5.385735770D+04-1.024579798D+02 +C2H3O2_M Acetaldehide-1ol-2-yl OHCH2C*=O HF298=-34.757+/-2 kcal REF=Burcat + 3 T11/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -145423.288 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 +-7.946331270D+02 6.935849020D+01 1.108461719D+00 6.727684640D-02-4.055114000D-04 + 1.353276795D-06-1.708954086D-09 0.000000000D+00-1.950060772D+04 1.994426409D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 +-1.422136805D+05 2.501932424D+03-1.200887963D+01 6.124588080D-02-6.877606020D-05 + 4.195011750D-08-1.061607827D-11 0.000000000D+00-3.083428796D+04 9.712825540D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 + 2.539520036D+06-1.115895772D+04 2.414373204D+01-1.611238857D-03 2.638525135D-07 +-2.303748488D-11 8.284200490D-16 0.000000000D+00 4.684608310D+04-1.252511737D+02 +C2H3O2_M Acetaldehide-1ol-1-yl OHCHCH=O HF298=-42.077+/-2 kcal REF=Burcat + 3 T11/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -176050.168 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 + 2.396489249D+03-1.475426284D+02 7.571360040D+00-2.327729883D-02 1.586283839D-04 +-3.529410040D-07 3.413602730D-10 0.000000000D+00-2.241263765D+04-2.101792643D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 +-1.602122654D+05 2.944923913D+03-1.638435566D+01 7.632638120D-02-9.381049190D-05 + 6.041282190D-08-1.577080733D-11 0.000000000D+00-3.628079590D+04 1.224215322D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 + 2.147839461D+06-9.437178840D+03 2.175233927D+01-1.028472101D-03 1.311253274D-07 +-7.489822520D-12 9.659058640D-17 0.000000000D+00 3.273754800D+04-1.056640778D+02 +C2H3O2_M Methyl formate radical *COOCH3 HF298=-39.050+/-2 kcal REF=Burcat G3B3 + 3 T10/07 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -163385.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 +-2.314904579D+03 2.398456903D+02-4.834105890D+00 1.371001013D-01-7.968612370D-04 + 2.490848683D-06-3.118445002D-09 0.000000000D+00-2.210421334D+04 4.170602590D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 +-1.494074447D+05 2.264092966D+03-8.664256070D+00 4.760599970D-02-4.600764780D-05 + 2.464210461D-08-5.597073260D-12 0.000000000D+00-3.222388430D+04 7.849511700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 + 2.863797827D+06-1.240633911D+04 2.551354725D+01-2.256868548D-03 4.199064870D-07 +-4.197241740D-11 1.741207526D-15 0.000000000D+00 5.245811130D+04-1.372832006D+02 +C2H3O2_M Acetic radical CH3C(O)O* HF298=-46.078+/-2 kcal REF=Burcat G3B3 + 3 T05/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -192790.352 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 + 1.752168819D+03-1.050872017D+02 6.334498350D+00-2.936618076D-02 3.026407747D-04 +-9.596635520D-07 1.170267954D-09 0.000000000D+00-2.449277269D+04-7.107220360D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 +-8.917962650D+04 1.567586606D+03-7.816105510D+00 5.290942150D-02-5.920753730D-05 + 3.614145770D-08-9.168510680D-12 0.000000000D+00-3.198308890D+04 7.008853010D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 + 2.490553962D+06-1.123012443D+04 2.470118089D+01-1.943219236D-03 3.515090830D-07 +-3.414465230D-11 1.377106936D-15 0.000000000D+00 4.126604220D+04-1.312015912D+02 +C2H3O2_M VinylPeroxy radical CH2=C(H)OO* HF298=25.28+/-2. kcal Burcat G3B3 + 3 T04/15 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 105771.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13910.497 + 1.021038076D+03-6.781653540D+01 5.200693340D+00-1.320396656D-03 4.135696460D-05 + 1.703304130D-09-5.017402160D-11 0.000000000D+00 1.127734511D+04 3.022100165D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13910.497 +-1.147250597D+05 2.395784904D+03-1.509193852D+01 7.799688470D-02-9.727064830D-05 + 6.380643150D-08-1.698631322D-11 0.000000000D+00 4.605614490D+02 1.081402975D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13910.497 + 2.313342405D+06-1.065107194D+04 2.435610100D+01-1.502350950D-03 2.387291221D-07 +-1.994891580D-11 6.753034870D-16 0.000000000D+00 7.337077310D+04-1.284166689D+02 +C2H4+_M ion HF298=1074.461+/-0.207 kJ REF=ATcT A 2005 + 2 T 1/09 C 2.00H 4.00E -1.00 0.00 0.00 0 28.0526114 1074461.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12394.799 + 1.590751477D+05-1.001494664D+03 3.651120540D+00 1.713467819D-02-1.858499544D-05 + 1.376753115D-08-4.221850030D-12 0.000000000D+00 1.337556912D+05 2.028190287D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12394.799 + 4.398986020D+06-1.548777369D+04 2.392719942D+01-2.276139152D-03 3.731272360D-07 +-3.249762150D-11 1.162661006D-15 0.000000000D+00 2.237786327D+05-1.369243118D+02 +CH3CH_M biradical singlet HF298=366.85+/-1.12 kJ REF=ATcT C 2011 + 3 T 1/12 C 2.00H 4.00 0.00 0.00 0.00 0 28.0531600 366850.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11169.135 + 2.346531611D+03-1.697903364D+02 8.828593250D+00-6.732556230D-02 4.627953090D-04 +-1.379061391D-06 1.660591080D-09 0.000000000D+00 4.331499110D+04-1.523423028D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11169.135 +-1.131250153D+05 2.063180545D+03-1.105808102D+01 5.161442080D-02-5.805903310D-05 + 3.686776950D-08-9.813721470D-12 0.000000000D+00 3.343465930D+04 8.337458250D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11169.135 + 3.202383480D+06-1.313029465D+04 2.339517382D+01-2.358152115D-03 4.332277010D-07 +-4.267073610D-11 1.742719376D-15 0.000000000D+00 1.220031048D+05-1.335797349D+02 +CH3CH_M triplet HF298=354.46+/-1.11 kJ Ruscic ATcT D 2013 + 3 T 3/16 C 2.00H 4.00 0.00 0.00 0.00 0 28.0531600 354460.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11908.899 + 3.362933080D+02 2.403491396D+01 1.709035599D+00 5.139370600D-02-3.749253760D-04 + 1.332657233D-06-1.696621369D-09 0.000000000D+00 4.117685230D+04 1.220721504D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11908.899 +-1.537373079D+05 2.864426906D+03-1.566806928D+01 6.488464810D-02-7.768409980D-05 + 5.097912860D-08-1.376492517D-11 0.000000000D+00 2.817511319D+04 1.106543233D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11908.899 + 3.258988800D+06-1.296725482D+04 2.291866475D+01-2.080098014D-03 3.589137880D-07 +-3.310610390D-11 1.263646623D-15 0.000000000D+00 1.198303444D+05-1.285129407D+02 +CH3CH-_M biradical anion HF298=314.68+/-2.04 kJ REF=ATcT C 2011 + 2 T 1/12 C 2.00H 4.00E 1.00 0.00 0.00 0 28.0537086 314680.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11380.499 + 8.891464950D+04-4.720763000D+02 2.002520762D+00 1.727067748D-02-9.360777900D-06 + 2.646578246D-09-3.937988150D-13 0.000000000D+00 3.954798940D+04 1.091402127D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11380.499 + 2.758911470D+06-1.255450811D+04 2.382747537D+01-2.743119724D-03 5.491377490D-07 +-5.841285520D-11 2.554220600D-15 0.000000000D+00 1.111560843D+05-1.347334427D+02 +CH2BrCH2Br_M 1,2-DiBROMOETHANE HF298=-37.5 kJ/mol REF=CRC2001 + 3 T 1/04 C 2.00BR 2.00H 4.00 0.00 0.00 0 187.8611600 -37500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 + 3.829389960D+03-1.944913702D+02 6.700448590D+00 2.331603554D-02-2.376239163D-04 + 1.162296415D-06-1.758120764D-09 0.000000000D+00-5.798061420D+03-2.435158601D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 +-1.302142474D+05 2.723434087D+03-1.616056140D+01 8.457534180D-02-1.042154012D-04 + 6.867293920D-08-1.858351839D-11 0.000000000D+00-1.861099589D+04 1.189042923D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 + 2.266450017D+06-1.220165886D+04 2.932799026D+01-3.083496248D-03 6.392342330D-07 +-6.959186290D-11 3.092347956D-15 0.000000000D+00 6.374219080D+04-1.555472067D+02 +C2H4BR2_M 1,1-DibromoEthane CH3CHBr2 HF298=-36.30+/-7.6 kJ REF=ATcT C 2011 + 3 T 6/11 C 2.00H 4.00BR 2.00 0.00 0.00 0 187.8611600 -36300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.064 +-3.991875910D+03 3.301561400D+02-6.369057050D+00 1.424491036D-01-7.020695000D-04 + 1.944173406D-06-2.137732099D-09 0.000000000D+00-7.327377380D+03 5.251265620D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.064 +-2.046704716D+05 3.498386740D+03-1.936698721D+01 9.423608240D-02-1.178532549D-04 + 7.662820630D-08-2.019579140D-11 0.000000000D+00-2.249962934D+04 1.368038712D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.064 + 1.647029030D+06-9.139093050D+03 2.555023279D+01-1.571463191D-03 2.814261468D-07 +-2.729867136D-11 1.138363359D-15 0.000000000D+00 4.538150400D+04-1.279421148D+02 +C2H4CL_M alfa-Chloroethyl CH3CHCl* HF298=19.292+/-2 REF=Burcat G3B3 + 3 T 3/10 C 2.00H 4.00CL 1.00 0.00 0.00 0 63.5058600 80717.728 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 +-2.724989423D+03 1.887467569D+02-1.211936749D+00 6.462326750D-02-2.136461740D-04 + 3.030745461D-07 1.569121702D-11 0.000000000D+00 7.397921430D+03 2.956662363D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 +-1.777279867D+05 2.798385463D+03-1.271208047D+01 6.017279240D-02-6.741739950D-05 + 4.187373810D-08-1.082401874D-11 0.000000000D+00-5.198515490D+03 1.000313520D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 + 3.414949220D+06-1.367006982D+04 2.584679202D+01-2.233915678D-03 3.912467010D-07 +-3.674496680D-11 1.431803049D-15 0.000000000D+00 9.050835080D+04-1.412298363D+02 +C2H4CL_M beta-Chloroethyl CH2ClCH2* HF298=23.422+/-2 REF=Burcat G3B3 + 3 T 3/10 C 2.00H 4.00CL 1.00 0.00 0.00 0 63.5058600 97997.648 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 +-3.072271669D+03 2.365751981D+02-2.938715766D+00 9.013580190D-02-4.498951770D-04 + 1.215690028D-06-1.257576199D-09 0.000000000D+00 9.461931710D+03 3.663691260D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 +-2.099924904D+05 3.499833350D+03-1.811573705D+01 7.369067160D-02-8.391628800D-05 + 5.234061230D-08-1.357506079D-11 0.000000000D+00-6.088359870D+03 1.293534890D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 + 3.123824904D+06-1.358320682D+04 2.626121813D+01-2.510866846D-03 4.678461650D-07 +-4.670879550D-11 1.932191366D-15 0.000000000D+00 9.122811940D+04-1.445301254D+02 +C2H4CLF_M 1,1-ChloroFluoroEthane Burcat G3B3 HF298=-74.259 kcal + 3 T 8/08 C 2.00H 4.00CL 1.00F 1.00 0.00 0 82.5042632 -310699.656 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 +-6.273602200D+03 3.796336560D+02-4.029536900D+00 6.243302980D-02-4.286643660D-05 +-4.688149630D-07 1.202297553D-09 0.000000000D+00-4.037445690D+04 4.435230340D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 +-1.997777068D+05 3.367850100D+03-1.929326722D+01 8.959746280D-02-1.085978267D-04 + 6.989133420D-08-1.834660619D-11 0.000000000D+00-5.462711670D+04 1.326801205D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 + 3.028530476D+06-1.341895033D+04 2.859273611D+01-2.112446901D-03 3.610291830D-07 +-3.297502570D-11 1.245790746D-15 0.000000000D+00 4.002114060D+04-1.573256963D+02 +C2H4CL2_M 1,2-DiChloroETHANE CH2ClCH2Cl HF298 --130.069+/-0.6 kJ REF=ATcT A + 3 ATCT/A C 2.00H 4.00CL 2.00 0.00 0.00 0 98.9585600 -130069.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 +-2.949009327D+03 2.323390693D+02-3.539793430D+00 1.296344781D-01-8.322109500D-04 + 2.824578699D-06-3.605014700D-09 0.000000000D+00-1.822335156D+04 3.790725250D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 +-1.777837569D+05 3.405967820D+03-1.991139017D+01 8.972610710D-02-1.017902595D-04 + 6.158027770D-08-1.554243795D-11 0.000000000D+00-3.291224620D+04 1.376373445D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 + 1.406791008D+06-1.084562394D+04 2.945783904D+01-3.391164120D-03 7.430979470D-07 +-8.432933940D-11 3.870603920D-15 0.000000000D+00 4.243734740D+04-1.583336292D+02 +C2H4CL2_M 1,1-Dichloromethane CH2CHCL2 HF298=-127.38+/-1. REF=ATcT C 2011 + 3 T 6/11 C 2.00H 4.00CL 2.00 0.00 0.00 0 98.9585600 -127380.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 +-7.688229170D+03 5.441638820D+02-1.036767158D+01 1.667835936D-01-7.851863770D-04 + 2.083552689D-06-2.230008532D-09 0.000000000D+00-1.890091314D+04 6.860118920D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 +-2.017745101D+05 3.372451550D+03-1.875290190D+01 9.017604330D-02-1.108465633D-04 + 7.181283830D-08-1.889271012D-11 0.000000000D+00-3.278236810D+04 1.310590675D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 + 2.863500299D+06-1.260117174D+04 2.800224938D+01-1.881739397D-03 3.108364869D-07 +-2.727470631D-11 9.829713870D-16 0.000000000D+00 5.702735040D+04-1.506526976D+02 +C2H4CL2O2_M CHCL2CH2OOH ALFA-DI-Cl PEROXYETHANE BOZZELLI JPC 100 (1996) 8240 + 3 T01/97 C 2.00H 4.00O 2.00CL 2.00 0.00 0 130.9573600 -231375.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 +-9.599873880D+03 6.352981640D+02-1.163993117D+01 1.775974664D-01-6.215491680D-04 + 1.222301973D-06-9.011155780D-10 0.000000000D+00-3.239864940D+04 7.760888970D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 +-1.825655151D+05 2.918263056D+03-1.579435926D+01 1.025840982D-01-1.267628770D-04 + 8.060304750D-08-2.076678532D-11 0.000000000D+00-4.394729000D+04 1.166724609D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 + 1.201013850D+06-9.138632850D+03 3.215187150D+01-1.971407789D-03 3.970246860D-07 +-4.293414910D-11 1.886387175D-15 0.000000000D+00 1.867502510D+04-1.632280929D+02 +C2H4F_M alfa-Fluoroethyl CH3CHF* HF298=-18.083+/-2 kcal REF=Burcat G3B3 + 3 T 4/10 C 2.00H 4.00F 1.00 0.00 0.00 0 47.0515632 -75659.272 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 + 1.028068615D+03-7.307782650D+01 5.658580960D+00-1.740206150D-02 2.386197761D-04 +-9.701517350D-07 1.471491989D-09 0.000000000D+00-1.047179529D+04 7.440482660D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 +-2.139206200D+05 3.451599220D+03-1.700814424D+01 6.881542350D-02-7.596953250D-05 + 4.612138140D-08-1.166576250D-11 0.000000000D+00-2.688508332D+04 1.227075693D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 + 3.419799880D+06-1.411096756D+04 2.623513371D+01-2.404235091D-03 4.311697020D-07 +-4.151627500D-11 1.659887319D-15 0.000000000D+00 7.417344110D+04-1.462620343D+02 +C2H4F_M beta-Fluoroethyl CH2FCH2* HF298=-14.601+/-2 kcal REF=Burcat G3B3 + 3 T 4/10 C 2.00H 4.00F 1.00 0.00 0.00 0 47.0515632 -61090.584 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 + 1.086905230D+03-8.712431620D+01 6.365153510D+00-3.194460860D-02 3.746358740D-04 +-1.507912630D-06 2.274029524D-09 0.000000000D+00-8.714303900D+03-1.266040074D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 +-1.923377621D+05 3.179056560D+03-1.608998626D+01 6.992371020D-02-8.104912620D-05 + 5.126951570D-08-1.338849930D-11 0.000000000D+00-2.379514662D+04 1.171186974D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 + 3.324791380D+06-1.354758970D+04 2.569289761D+01-2.156487056D-03 3.717100510D-07 +-3.430065290D-11 1.311306271D-15 0.000000000D+00 7.253048950D+04-1.413517223D+02 +C2H4F2_M 1,2-DiFLUOROETHANE HFC-152 CH2FCH2F HF298=-450.36+/-4.9 kJ ATcT A + 3 T 9/10 C 2.00H 4.00F 2.00 0.00 0.00 0 66.0499664 -450360.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 +-1.624227385D+03 1.281337276D+02-3.881938760D-01 7.237801190D-02-3.927676660D-04 + 1.169797897D-06-1.227398580D-09 0.000000000D+00-5.626683030D+04 2.502948414D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 +-4.010699240D+05 6.891515250D+03-4.029988640D+01 1.394448097D-01-1.589959301D-04 + 9.339056610D-08-2.242546760D-11 0.000000000D+00-8.772754470D+04 2.496177702D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 + 3.626755340D+05-7.856501300D+03 2.649516982D+01-1.659496368D-03 2.897243143D-07 +-2.821226844D-11 1.177283602D-15 0.000000000D+00-1.555686577D+04-1.391578654D+02 +C2H4F2_M 1,1-DiFluoroETHANE HFC-152a CH3CHF2 HF298=-500.45+/-5.6 kJ ATcT C 2011 + 3 T 6/11 C 2.00F 2.00H 4.00 0.00 0.00 0 66.0499664 -500450.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13939.148 +-1.154967461D+03 7.938916050D+01 2.103693712D+00 1.246889916D-02 1.124804085D-04 +-5.856114450D-07 9.900160190D-10 0.000000000D+00-6.212420160D+04 1.677568446D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13939.148 +-1.958336705D+05 3.375092260D+03-1.927469051D+01 8.603445290D-02-1.007066779D-04 + 6.331779050D-08-1.637452795D-11 0.000000000D+00-7.738157410D+04 1.323128898D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13939.148 + 3.204937290D+06-1.428544073D+04 2.925603514D+01-2.383406249D-03 4.219684520D-07 +-4.006683490D-11 1.578531629D-15 0.000000000D+00 2.254673498D+04-1.640068389D+02 +C2H4I2_M DiIodoethane (CH2I)2 HF298=73.123+/-0.88 kJ ATcT C 2011 + 3 T 9/11 C 2.00H 4.00I 2.00 0.00 0.00 0 281.8621000 73123.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17012.457 + 7.171084280D+03-4.941093810D+02 1.532633638D+01-8.629385910D-02 4.967438770D-04 +-1.260399804D-06 1.363965355D-09 0.000000000D+00 8.363162690D+03-3.582830500D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17012.457 +-1.614413280D+05 3.078237539D+03-1.723953186D+01 8.696481340D-02-1.074437202D-04 + 7.056701660D-08-1.886040939D-11 0.000000000D+00-7.192045850D+03 1.269059826D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17012.457 + 3.134328698D+06-1.347441514D+04 2.895220361D+01-2.010976467D-03 3.318531700D-07 +-2.907491843D-11 1.045802107D-15 0.000000000D+00 8.669309830D+04-1.531753197D+02 +1,2-C2H4(NO2)2_MDiNitroEthane HF298=-23.1+/-0.3 kcal Miroshnichenko et al 2010 + 3 T 4/12 C 2.00H 4.00N 2.00O 4.00 0.00 0 120.0642400 -96650.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20926.083 + 3.857746060D+03-2.227606585D+02 9.278923540D+00-1.741940692D-02 1.312374203D-04 + 6.642572460D-08-5.811141470D-10 0.000000000D+00-1.336362357D+04-5.477740470D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20926.083 +-2.876664785D+05 5.165264850D+03-3.145646226D+01 1.408283809D-01-1.611887198D-04 + 9.627160730D-08-2.356111398D-11 0.000000000D+00-3.765441110D+04 2.075436913D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20926.083 + 3.168474040D+06-1.788654673D+04 4.416955670D+01-4.424948310D-03 8.229090790D-07 +-8.150488420D-11 3.350526640D-15 0.000000000D+00 8.741015710D+04-2.457119791D+02 +C2H4ON_M *C(O)-CH2-NH2 HF298=29.3+/-3.3 kJ REF=Marochkin & Dorofeeva 2012 + 3 T 1/13 C 2.00H 4.00N 1.00O 1.00 0.00 0 58.0593000 29300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15666.585 +-2.906957447D+03 1.844953650D+02-8.030403750D-01 6.898506890D-02-2.995708556D-04 + 8.723800250D-07-1.003453408D-09 0.000000000D+00 1.032866208D+03 2.877905258D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15666.585 +-2.764187674D+04 7.073457900D+02-2.881530740D+00 4.557308540D-02-5.259844330D-05 + 3.431173640D-08-9.292323320D-12 0.000000000D+00-1.364090225D+03 4.367675260D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15666.585 + 3.408873860D+06-1.365003130D+04 2.749628637D+01-1.692383031D-03 2.496254668D-07 +-2.088845761D-11 7.454481490D-16 0.000000000D+00 8.361310960D+04-1.488425180D+02 +C2H4O_M vinyl alcohol CH2=CH(OH) HF298=-29.8 kcal Holm & Losing JACS 104,(1982) + 2 A 5/16 C 2.00H 4.00O 1.00 0.00 0.00 0 44.0525600 -124683.000 + 100.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13008.685 +-3.248536310D+04 8.789010980D+02-5.755388070D+00 5.055486760D-02-5.948517980D-05 + 3.695715660D-08-9.174788960D-12 0.000000000D+00-2.018660449D+04 5.420440650D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13008.685 + 3.222167120D+06-1.247939603D+04 2.465709450D+01-1.703818932D-03 2.687049380D-07 +-2.243321912D-11 7.647363480D-16 0.000000000D+00 5.855258130D+04-1.351941657D+02 +C2H4O-_M Acetaldehyde anion CH3CHO- HF298=-76.0+/-2.5 kJ Ruscic ATcT D 2013 + 2 T 4/14 C 2.00H 4.00O 1.00E 1.00 0.00 0 44.0531086 -76000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13284.587 +-4.353988570D+04 1.466514954D+03-7.597567030D+00 4.379001960D-02-3.983954550D-05 + 2.068673088D-08-4.728364680D-12 0.000000000D+00-1.701007432D+04 6.865214640D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13284.587 + 2.965780721D+06-1.377081141D+04 2.693470893D+01-2.913986428D-03 5.767020830D-07 +-6.078375230D-11 2.638235504D-15 0.000000000D+00 7.084329050D+04-1.513920615D+02 +C2H4O2_M acetaldehyde-1-ol OHCH2CH=O G3B3 calc by Burcat HF298=-73.268 kcal + 3 T11/09 C 2.00H 4.00O 2.00 0.00 0.00 0 60.0519600 -306553.312 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 + 1.902357659D+02 3.455764330D+01 5.887996440D-01 8.917607430D-02-5.852828780D-04 + 1.931521437D-06-2.381338048D-09 0.000000000D+00-3.873668150D+04 2.099021556D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 +-2.548229711D+05 4.300749830D+03-2.206000487D+01 8.561400060D-02-9.494427690D-05 + 5.711334150D-08-1.426979451D-11 0.000000000D+00-5.872368410D+04 1.540913027D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 + 3.337521110D+06-1.452933246D+04 2.859003498D+01-2.249872991D-03 3.848310900D-07 +-3.533617600D-11 1.347092693D-15 0.000000000D+00 4.788072910D+04-1.571395943D+02 +C2H4O2+_M Acetic acid cation ATcT C 2011 HF298=888.25+/-5.5 kJ + 2 T 8/11 C 2.00H 4.00O 2.00E -1.00 0.00 0 60.0514114 888250.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13960.560 + 1.193155574D+05-5.166704110D+02-4.584568840D-01 3.761671610D-02-3.277029460D-05 + 1.679855326D-08-4.019053620D-12 0.000000000D+00 1.088982442D+05 2.665805626D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13960.560 + 2.147430084D+06-1.446965420D+04 3.343115720D+01-5.480730910D-03 1.288328654D-06 +-1.537378846D-10 7.316212840D-15 0.000000000D+00 1.870491900D+05-1.896697244D+02 +C2H4O2_M methylformate HF298=-357.796+/-0.6 kJ REF=ATcT C 2011 + 3 T 7/11 C 2.00H 4.00O 2.00 0.00 0.00 0 60.0519600 -357796.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 +-3.249001480D+03 2.173436825D+02-2.270200052D+00 1.029844155D-01-6.223780140D-04 + 1.946869735D-06-2.300234559D-09 0.000000000D+00-4.545355590D+04 3.234913300D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 +-2.768418801D+05 4.670342360D+03-2.465861584D+01 9.003370350D-02-9.697779000D-05 + 5.676841100D-08-1.386681085D-11 0.000000000D+00-6.646957740D+04 1.660230086D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 + 3.585659510D+06-1.599051502D+04 3.049019687D+01-2.872850595D-03 5.303145810D-07 +-5.256974790D-11 2.162688855D-15 0.000000000D+00 5.034628390D+04-1.740355149D+02 +C2H4O3_M Glycolic acid HO-CH2-COOH Dorofeeva JPCRD 30 (2001),475 + 3 T 8/03 C 2.00H 4.00O 3.00 0.00 0.00 0 76.0513600 -583000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 +-3.819790040D+03 2.566028391D+02-1.882845160D+00 7.349692530D-02-2.962448408D-04 + 9.738056180D-07-1.282230066D-09 0.000000000D+00-7.300850040D+04 3.504299440D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 +-3.151149841D+05 5.706100580D+03-3.690247080D+01 1.564348482D-01-2.039991340D-04 + 1.340128855D-07-3.507644330D-11 0.000000000D+00-9.808286750D+04 2.272524710D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 + 1.859541209D+06-9.541099160D+03 2.813759069D+01-6.189889660D-04 1.673639202D-08 + 7.557318090D-12-6.662798270D-16 0.000000000D+00-1.861654321D+04-1.452428283D+02 +C2H4S_M CH2=CHSH Vinyl Mercaptan HF298=19.234+/-2. kcal Burcat B3LYP + 3 T 4/14 C 2.00H 4.00S 1.00 0.00 0.00 0 60.1191600 80475.056 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13615.857 + 1.008210233D+03-4.685053920D+01 4.250646840D+00 1.063851856D-02-3.634127990D-05 + 2.370121917D-07-3.319301110D-10 0.000000000D+00 8.221932650D+03 5.800246570D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13615.857 +-5.447933440D+04 1.410374369D+03-9.066855060D+00 6.045614840D-02-7.552050500D-05 + 5.123897270D-08-1.418338275D-11 0.000000000D+00 2.049254103D+03 7.414148350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13615.857 + 3.073409803D+06-1.283250272D+04 2.570534689D+01-1.967719513D-03 3.301414570D-07 +-2.948751634D-11 1.084915495D-15 0.000000000D+00 8.469985730D+04-1.406933961D+02 +C2H4S2_M CH3-S-CH=S HF298=18.682+/-2. kcal Burcat G3B3 + 3 T 4/14 C 2.00H 4.00S 2.00 0.00 0.00 0 92.1851600 78165.488 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16270.786 + 8.453436240D+02 1.899455344D+01 4.668453950D-01 8.876079460D-02-5.577265750D-04 + 1.948783924D-06-2.537388115D-09 0.000000000D+00 7.477867110D+03 1.958312863D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16270.786 +-1.195955373D+05 2.404211824D+03-1.401462673D+01 8.019883830D-02-1.000911783D-04 + 6.658175550D-08-1.801277727D-11 0.000000000D+00-3.323162040D+03 1.033022782D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16270.786 + 3.099313011D+06-1.339282537D+04 2.896029454D+01-2.029126864D-03 3.377731910D-07 +-2.988822676D-11 1.087520448D-15 0.000000000D+00 8.673069570D+04-1.580316395D+02 +C2H4S4_M (HS)2C=C(SH)2 EthyleneTetrathiol HF298=38.091+/-2 kcal Burcat B3LYP + 3 T 5/14 C 2.00H 4.00S 4.00 0.00 0.00 0 156.3171600 159372.744 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25534.366 +-1.110658829D+04 9.805321060D+02-2.795214007D+01 4.472726980D-01-2.345177162D-03 + 6.637109920D-06-7.571135120D-09 0.000000000D+00 1.316926286D+04 1.385765363D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25534.366 + 2.887329774D+05-4.447930240D+03 2.751120451D+01 9.095048450D-03-3.150439732D-05 + 3.431092540D-08-1.239180434D-11 0.000000000D+00 3.708862710D+04-1.227341414D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25534.366 + 1.760645350D+06-8.269765290D+03 3.052934571D+01-1.373160062D-03 2.351336175D-07 +-2.119817600D-11 7.783140920D-16 0.000000000D+00 6.270147450D+04-1.437242625D+02 +C2H4S4_M 1,2,4,5-HexaCyThio C2H4S4 HF298=25.110+/-2 kcal Burcat B3LYP + 3 T 5/14 C 2.00H 4.00S 4.00 0.00 0.00 0 156.3171600 105060.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21378.764 + 1.446059713D+03-4.109634400D+01 3.276086910D+00 4.362394480D-02-7.076911400D-05 + 2.899725838D-07-5.283798460D-10 0.000000000D+00 1.025833155D+04 1.178328168D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21378.764 +-1.488552825D+03 3.796821760D+02-2.772052722D+00 7.370811680D-02-9.639198090D-05 + 6.616543100D-08-1.828620061D-11 0.000000000D+00 8.747389350D+03 4.078385940D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21378.764 + 2.813538453D+06-1.320124786D+04 3.490464370D+01-2.025700028D-03 3.394051850D-07 +-3.024103528D-11 1.108723128D-15 0.000000000D+00 8.621403030D+04-1.867894353D+02 +C2H5_M ethyl radical IUPAC Task Group on Selected Radicals HF298=119.7+/-0.7 kJ + 3 IU1/07 C 2.00H 5.00 0.00 0.00 0.00 0 29.0611000 119700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 + 1.000122223D+03-7.184954890D+01 6.514236830D+00-2.721604001D-02 1.733311722D-04 +-4.267488210D-07 4.979505540D-10 0.000000000D+00 1.315649102D+04-4.920168120D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 +-1.581418969D+05 2.951860350D+03-1.669319318D+01 6.854963890D-02-7.886018240D-05 + 5.081328380D-08-1.364160041D-11 0.000000000D+00-4.193939860D+02 1.159912648D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 + 4.002746530D+06-1.617823589D+04 2.750761921D+01-2.836993429D-03 5.145367570D-07 +-5.002500380D-11 2.017000468D-15 0.000000000D+00 1.109088855D+05-1.611439777D+02 +C2H5+_M Ethyl cation ATcT C 2011 HF298=909.095+/-0.38 kJ + 2 T 7/11 C 2.00H 5.00E -1.00 0.00 0.00 0 29.0605514 909095.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.223 + 3.503625800D+04 1.004823103D+03-9.305758760D+00 5.229942240D-02-5.660927460D-05 + 3.425634180D-08-8.672445130D-12 0.000000000D+00 1.046173123D+05 7.178853410D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.223 + 3.826458400D+06-1.550545105D+04 2.681475775D+01-2.533191073D-03 4.461759840D-07 +-4.227053160D-11 1.665600886D-15 0.000000000D+00 2.015748055D+05-1.567684863D+02 +C2H5-_M Ethyl anion ATcT C 2011 HF298=138.43+/-2.4 kJ + 2 T 7/11 C 2.00H 5.00E 1.00 0.00 0.00 0 29.0616486 138430.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11502.188 + 1.550834449D+05-9.601817310D+02 2.217225394D+00 2.190384031D-02-1.544126241D-05 + 7.149013150D-09-1.716631512D-12 0.000000000D+00 2.112857065D+04 7.761948410D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11502.188 + 3.531722160D+06-1.548890637D+04 2.792831579D+01-3.237159700D-03 6.370355720D-07 +-6.680806300D-11 2.887234363D-15 0.000000000D+00 1.078261122D+05-1.636071322D+02 +C2H5Br_M Bromoethane. CH3CH2Br HF298=-63.54+/-0.27 kJ Ruscic ATcT D 2013 + 3 T 5/14 C 2.00H 5.00BR 1.00 0.00 0.00 0 108.9651000 -63540.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.045 +-3.762628970D+03 3.019337058D+02-5.072947040D+00 1.217213866D-01-6.969077890D-04 + 2.183214675D-06-2.606792551D-09 0.000000000D+00-1.020453516D+04 4.502498090D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.045 +-1.902430004D+05 3.599262580D+03-2.213213781D+01 9.568158070D-02-1.183426954D-04 + 7.861260400D-08-2.133650212D-11 0.000000000D+00-2.554106619D+04 1.477803764D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.045 + 3.553382710D+06-1.550961546D+04 3.009795913D+01-2.688114522D-03 4.828134410D-07 +-4.640350930D-11 1.847177191D-15 0.000000000D+00 8.294534240D+04-1.704073940D+02 +BrC2H4OH_M BromoEthanol BrCH2CH2OH ATcT C 2011 HF298=-220.75+/-0.53 kJ + 3 T 7/11 C 2.00H 5.00O 1.00BR 1.00 0.00 0 124.9645000 -220750.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15650.606 +-5.789781300D+03 4.459560540D+02-8.976270560D+00 1.673975106D-01-8.660234400D-04 + 2.478419571D-06-2.763470114D-09 0.000000000D+00-2.981957978D+04 6.392513700D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15650.606 +-2.164654096D+05 3.935962310D+03-2.400758122D+01 1.098654804D-01-1.396546035D-04 + 9.322858110D-08-2.512600219D-11 0.000000000D+00-4.636537710D+04 1.606265782D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15650.606 + 3.617033360D+06-1.505534584D+04 3.100427022D+01-1.765174674D-03 2.398439260D-07 +-1.557771371D-11 3.222096640D-16 0.000000000D+00 6.111319920D+04-1.699731512D+02 +C2H5CL_M Chloroethane. CH3CH2Cl HF298=-106.8+/-0.41 kJ ATcT A + 3 T06/11 C 2.00H 5.00CL 1.00 0.00 0.00 0 64.5138000 -111235.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.568 +-4.207242850D+03 3.159479184D+02-4.991096810D+00 1.160551340D-01-6.541195550D-04 + 2.020248715D-06-2.355100629D-09 0.000000000D+00-1.596697403D+04 4.396509960D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.568 +-1.922283308D+05 3.675466220D+03-2.291555658D+01 9.735338720D-02-1.201441508D-04 + 7.963569130D-08-2.158010771D-11 0.000000000D+00-3.154498126D+04 1.506843051D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.568 + 3.559548780D+06-1.564163660D+04 3.019564336D+01-2.726915391D-03 4.913489230D-07 +-4.738020080D-11 1.892445379D-15 0.000000000D+00 7.796610080D+04-1.727080044D+02 +CLC2H4OH_M ChloroEthanol ATcT C 2011 HF298=-266.76+/-0.6 kJ + 3 T 7/11 C 2.00H 5.00O 1.00CL 1.00 0.00 0 80.5132000 -266760.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.948 +-6.332240020D+03 4.610383170D+02-8.629627510D+00 1.527617735D-01-7.370248440D-04 + 1.972660532D-06-2.020807631D-09 0.000000000D+00-3.537976980D+04 6.228612190D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.948 +-2.240551439D+05 4.054413920D+03-2.480702197D+01 1.108059652D-01-1.397703859D-04 + 9.280537130D-08-2.492408990D-11 0.000000000D+00-5.240110660D+04 1.639050998D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.948 + 3.649129490D+06-1.531444775D+04 3.121868820D+01-1.856417736D-03 2.608689825D-07 +-1.806395233D-11 4.402329620D-16 0.000000000D+00 5.711678360D+04-1.731822967D+02 +C2H5CLO2_M CH2CLCH2OOH ALFACHLORO PEROXYETHANE BOZZELLI JPC 100 (1996) 8240 + 3 T01/97 C 2.00H 5.00O 2.00CL 1.00 0.00 0 96.5126000 -212965.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 +-4.707014110D+03 3.042855797D+02-3.603902420D+00 9.150929360D-02-2.841969481D-04 + 5.354699530D-07-2.913192175D-10 0.000000000D+00-2.876097674D+04 4.317825530D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 +-2.293721412D+05 4.003997290D+03-2.379719716D+01 1.146545900D-01-1.385362517D-04 + 8.886738530D-08-2.338310691D-11 0.000000000D+00-4.613773160D+04 1.594004765D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 + 3.897953710D+06-1.877941453D+04 4.101366390D+01-5.612267020D-03 1.184417742D-06 +-1.300898664D-10 5.780861780D-15 0.000000000D+00 8.169242970D+04-2.347917145D+02 +C2H5F_M Fluoroethane. CH3CH2F HF298=-272.54/-0.94 kJ ATcT C + 3 T 6/11 C 2.00H 5.00F 1.00 0.00 0.00 0 48.0595032 -272540.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 +-2.211376628D+03 1.725300402D+02-1.118570328D+00 6.730688130D-02-3.491402260D-04 + 1.017174919D-06-1.030622210D-09 0.000000000D+00-3.486271800D+04 2.800338085D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 +-2.201097812D+05 4.098913550D+03-2.500993423D+01 9.950337180D-02-1.200518509D-04 + 7.825167390D-08-2.096012916D-11 0.000000000D+00-5.292104440D+04 1.625744615D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 + 3.719670290D+06-1.634148045D+04 3.065082710D+01-2.894382218D-03 5.265202260D-07 +-5.128997450D-11 2.070236770D-15 0.000000000D+00 6.294460170D+04-1.774179538D+02 +FC2H4OH_M FluoroMethanol ATcT C HF298=-424.32+/-1.05 kJ + 3 T 7/11 C 2.00H 5.00O 1.00F 1.00 0.00 0 64.0589032 -424320.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14772.647 +-4.896655440D+03 3.498424650D+02-5.335500640D+00 1.071458161D-01-4.398936110D-04 + 9.952418500D-07-7.708575730D-10 0.000000000D+00-5.392647660D+04 4.856578020D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14772.647 +-2.540538900D+05 4.403378510D+03-2.581934700D+01 1.079915128D-01-1.307674315D-04 + 8.437844390D-08-2.222149461D-11 0.000000000D+00-7.307723160D+04 1.700267656D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14772.647 + 3.817278120D+06-1.624761576D+04 3.204157650D+01-2.219210993D-03 3.463809510D-07 +-2.833385169D-11 9.331315850D-16 0.000000000D+00 4.384315820D+04-1.810438593D+02 +C2H5I_M Iodooethane. HF298=-7.047+/-0.56 kJ ATcT A + 3 ATcT/A C 2.00H 5.00I 1.00 0.00 0.00 0 155.9655700 -7047.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 +-4.001900780D+02 8.113669910D+01 4.333181560D-01 5.476172740D-02-2.509441227D-04 + 8.101312100D-07-9.537451290D-10 0.000000000D+00-2.806016051D+03 2.324812581D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 +-9.761579660D+04 2.138907224D+03-1.412255495D+01 8.052348300D-02-1.015192715D-04 + 6.924236340D-08-1.925997293D-11 0.000000000D+00-1.196079366D+04 1.029044800D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 + 3.573993280D+06-1.553615464D+04 3.112732969D+01-2.700368113D-03 4.853419500D-07 +-4.666120480D-11 1.857508464D-15 0.000000000D+00 8.963621050D+04-1.750074785D+02 +ICH2CH2OH_M 2-Iodoethanol HF298=-150.20+/-2.36 kJ ATcT C 2011 + 3 T 9/11 C 2.00H 5.00I 1.00O 1.00 0.00 0 171.9649700 -150200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15887.704 +-1.202122973D+03 6.605763420D+01 2.333249283D+00 2.229407008D-02 7.571980930D-05 +-5.628244900D-07 1.106330165D-09 0.000000000D+00-2.019973641D+04 1.801333479D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15887.704 +-2.520947328D+05 4.337649000D+03-2.482957072D+01 1.065300390D-01-1.272254647D-04 + 8.114927170D-08-2.116639612D-11 0.000000000D+00-3.998284390D+04 1.660978219D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15887.704 + 3.934560730D+06-1.672029557D+04 3.329655570D+01-2.300049189D-03 3.615503180D-07 +-2.988872457D-11 1.000030125D-15 0.000000000D+00 7.948816290D+04-1.875833999D+02 +C2H3NH2_M Ethenyl amine (VinylAmine) CH2=CHNH2 HF298=13.580+/-2 kcal Burcat G3B3 + 3 T 2/16 C 2.00H 5.00N 1.00 0.00 0.00 0 43.0678400 56818.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12919.610 +-1.229923464D+03 7.658641380D+01 2.402754380D+00 1.016490524D-02 2.351649500D-05 + 1.133839087D-08-4.985925660D-11 0.000000000D+00 5.021851630D+03 1.428303552D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12919.610 +-8.664616310D+04 2.001359729D+03-1.420975070D+01 7.770736600D-02-9.840871810D-05 + 6.657267950D-08-1.818015862D-11 0.000000000D+00-3.330624930D+03 9.962757230D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12919.610 + 4.125949060D+06-1.572399135D+04 2.841068387D+01-1.591680988D-03 1.829104797D-07 +-7.649539700D-12-8.988858690D-17 0.000000000D+00 1.004986390D+05-1.627513545D+02 +C2H5N_M Cy(-CH2-CH2-NH-) aziridine HF298=31.0275+/-2 kcal G3B3 Burcat + 3 T12/14 C 2.00H 5.00N 1.00 0.00 0.00 0 43.0678400 129819.060 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11076.145 +-8.220702560D+02 6.720888900D+01 1.797289514D+00 3.660130400D-02-3.179526470D-04 + 1.299115188D-06-1.623607556D-09 0.000000000D+00 1.407778829D+04 1.504358119D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11076.145 +-2.464696337D+05 5.225096590D+03-3.675016830D+01 1.370684984D-01-1.751354689D-04 + 1.173979130D-07-3.184468370D-11 0.000000000D+00-8.788459560D+03 2.215638488D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11076.145 + 3.574315370D+06-1.615900869D+04 3.034405662D+01-2.405751092D-03 3.939954010D-07 +-3.409467450D-11 1.204545593D-15 0.000000000D+00 1.098703942D+05-1.784883025D+02 +C2H5NO2_M Glycine NH2-CH2-C(O)OH HF298=-93.62+/-2 kcal G3B3 Burcat + 3 T06/10 C 2.00H 5.00N 1.00O 2.00 0.00 0 75.0666400 -391706.080 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 +-1.742127015D+03 9.791650160D+01 1.873594555D+00 2.934299136D-02-6.637496600D-06 +-4.421686510D-09 5.524960010D-11 0.000000000D+00-4.949174710D+04 2.439206388D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 +-1.167841650D+05 2.468661749D+03-1.680012158D+01 9.836966940D-02-1.235672828D-04 + 8.202073320D-08-2.202706865D-11 0.000000000D+00-5.999152680D+04 1.220806968D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 + 3.924891200D+06-1.625358822D+04 3.403047120D+01-1.449592172D-03 8.909512180D-08 + 7.437591810D-12-9.078156700D-16 0.000000000D+00 4.733720670D+04-1.859237137D+02 +C2H5NO2_M NitroEthane C2H5NO2 HF298=-25.806+/-2 kcal G3B3 Burcat + 3 T06/10 C 2.00H 5.00N 1.00O 2.00 0.00 0 75.0666400 -107972.304 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 + 7.536057250D+02 1.388919164D+01 2.295992950D+00 6.245032860D-02-4.374958090D-04 + 1.808783681D-06-2.652311793D-09 0.000000000D+00-1.499706120D+04 1.549410773D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 +-2.072531292D+05 3.839831560D+03-2.265482173D+01 1.012447359D-01-1.133967872D-04 + 6.914802850D-08-1.761548205D-11 0.000000000D+00-3.243090730D+04 1.535653581D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 + 3.922814180D+06-1.896123624D+04 3.903228600D+01-4.426430140D-03 8.791899960D-07 +-9.235787320D-11 3.985856450D-15 0.000000000D+00 9.604604230D+04-2.260816809D+02 +CH3-O-C(O)-NH2_MMethyl-Carbamate HF298=-412.+/-3 kJ Dorofeeva Ind Eng Chem 2009 + 3 T07/12 C 2.00H 5.00N 1.00O 2.00 0.00 0 75.0666400 -412000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16905.115 +-6.217207250D+03 4.477866980D+02-7.919199090D+00 1.342652400D-01-5.277849180D-04 + 1.297200613D-06-1.314194079D-09 0.000000000D+00-5.301237870D+04 5.811500580D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16905.115 +-1.207466379D+05 2.071001437D+03-1.178404777D+01 7.956134210D-02-9.334010470D-05 + 5.932961870D-08-1.546548454D-11 0.000000000D+00-6.106477470D+04 9.031003770D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16905.115 + 4.185613950D+06-1.716091349D+04 3.500404770D+01-2.044239458D-03 2.864828125D-07 +-1.990653538D-11 4.937524790D-16 0.000000000D+00 5.064096620D+04-1.992604420D+02 +C2H5NO3_M Ethyl Nitrate C2H5ONO2 HF298=-37.04 kcal Gray et al JCS (1956),210 + 3 T06/10 C 2.00H 5.00N 1.00O 3.00 0.00 0 91.0660400 -154983.728 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 +-2.047528610D+03 1.843663636D+02-2.794981707D+00 1.170053176D-01-6.267545040D-04 + 2.037764773D-06-2.503931257D-09 0.000000000D+00-2.137796090D+04 3.559561890D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 +-2.090296876D+05 3.941636690D+03-2.449841536D+01 1.173996345D-01-1.348602199D-04 + 8.340157850D-08-2.148949762D-11 0.000000000D+00-3.867613100D+04 1.610882824D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 + 3.246476750D+06-1.857974194D+04 4.329136820D+01-5.263543940D-03 1.107321326D-06 +-1.216323803D-10 5.439304810D-15 0.000000000D+00 8.515265480D+04-2.508338342D+02 +C2H5N3_M Ethyl Azyde Burcat G3B3 calc HF298=63.74 kcal HF0=68.310 kcal + 3 A12/04 C 2.00H 5.00N 3.00 0.00 0.00 0 71.0813200 266872.256 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 + 8.083205940D+02-6.047740650D+01 5.367136530D+00-1.194441553D-02 2.095767968D-04 +-6.156952500D-07 7.294761680D-10 0.000000000D+00 3.039712654D+04 3.916861010D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 +-1.786588020D+05 3.146264965D+03-1.824113698D+01 8.791973930D-02-9.248120440D-05 + 5.424712330D-08-1.353019565D-11 0.000000000D+00 1.581888719D+04 1.273703780D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 + 5.986558680D+06-2.552903564D+04 4.620231260D+01-6.988961590D-03 1.339855730D-06 +-1.343224102D-10 5.524470500D-15 0.000000000D+00 1.826914953D+05-2.806405034D+02 +C2H5N3O5_M NENA NitratoEthylNitrAmide HN(NO2)CH2CH2ONO2 HF298=-75.07+/-3 kJ 2009 + 3 T 4/14 C 2.00H 5.00N 3.00O 5.00 0.00 0 151.0783200 -75070.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27670.486 + 4.975738720D+03-2.771619842D+02 8.666686090D+00 7.569177360D-02-6.650074690D-04 + 3.088308706D-06-4.766738240D-09 0.000000000D+00-1.139041896D+04-9.177230170D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27670.486 +-2.968374149D+05 5.637577350D+03-3.359280130D+01 1.616083230D-01-1.825513848D-04 + 1.090311558D-07-2.687155033D-11 0.000000000D+00-3.790227440D+04 2.197443399D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27670.486 + 4.415453310D+06-2.378621292D+04 5.693063330D+01-5.581147090D-03 1.094371669D-06 +-1.134529375D-10 4.836916610D-15 0.000000000D+00 1.238292819D+05-3.276080070D+02 +C2H5O_M CH3CH2O* Ethoxy Radical HF298=-11.47+/-0.5 kJ ATcT C 2011 + 3 T06/11 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 -11470.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.639 +-2.087906551D+03 1.640610467D+02-8.283239560D-01 6.134250830D-02-2.886640770D-04 + 8.517312850D-07-9.115394240D-10 0.000000000D+00-3.501007340D+03 2.686794262D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.639 +-1.364701654D+05 2.656016711D+03-1.610887044D+01 7.740343910D-02-9.197064000D-05 + 6.023883200D-08-1.632653347D-11 0.000000000D+00-1.490641240D+04 1.132156340D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.639 + 3.766261990D+06-1.625141398D+04 3.068823497D+01-2.936157025D-03 5.398383220D-07 +-5.315961490D-11 2.169057651D-15 0.000000000D+00 9.394734790D+04-1.769038707D+02 +C2H5O-_M Ethoxy anion ATcT C 2011 HF298=-184.37+/-0.93 kJ + 2 T 8/11 C 2.00H 5.00O 1.00E 1.00 0.00 0 45.0610486 -184370.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13116.930 +-2.026953312D+05 3.388166600D+03-1.689013439D+01 6.514186840D-02-5.925922120D-05 + 3.004704597D-08-6.614285520D-12 0.000000000D+00-3.955100090D+04 1.214229761D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13116.930 + 3.526860530D+06-1.675955068D+04 3.175552460D+01-3.542731270D-03 7.013988380D-07 +-7.397011720D-11 3.212702440D-15 0.000000000D+00 7.527057720D+04-1.858020171D+02 +C2H5O_M CH2CH2OH CAS# 4422-54-2 HF298=-25.82+/-0.6 kJ ATcT C 2011 + 3 T05/11 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 -25820.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15094.595 +-3.359599230D+02 1.373508829D+01 3.937237800D+00 7.667813960D-03 1.024007461D-04 +-5.782632480D-07 1.101485601D-09 0.000000000D+00-4.966857030D+03 9.553657720D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15094.595 +-1.449854255D+05 2.720687859D+03-1.515045825D+01 7.596988150D-02-9.325772530D-05 + 6.232838650D-08-1.703870726D-11 0.000000000D+00-1.724379655D+04 1.114048960D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15094.595 + 3.768859150D+06-1.514941723D+04 2.864932438D+01-2.159557275D-03 3.460511120D-07 +-2.917290398D-11 9.924029270D-16 0.000000000D+00 8.635748870D+04-1.592129877D+02 +C2H5O_M CH3CH*OH CAS# 2348-46-1 HF298=-55.29+/-0.6 kJ ATcT C 2011 + 3 T06/11 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 -55287.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 +-1.312332602D+03 9.607794040D+01 1.619770183D+00 3.619968280D-02-1.309519861D-04 + 3.338751070D-07-2.729704442D-10 0.000000000D+00-8.665403550D+03 1.846711749D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 +-1.881087828D+05 3.346306590D+03-1.867917895D+01 8.198885710D-02-9.816423710D-05 + 6.371296050D-08-1.692701221D-11 0.000000000D+00-2.367187828D+04 1.307380050D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 + 4.059770190D+06-1.588482930D+04 2.868943586D+01-2.060684842D-03 3.090660940D-07 +-2.389340525D-11 7.225495970D-16 0.000000000D+00 8.780036950D+04-1.617534158D+02 +C2H5O+_M CH3C*HOH+ CAS# 18682-96-7 HF298=601.016+/-0.4 ATcT C 2011 + 2 T08/11 C 2.00H 5.00O 1.00E -1.00 0.00 0 45.0599514 601016.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13046.557 +-6.369370460D+04 2.002525485D+03-1.273932224D+01 6.339247860D-02-6.779153310D-05 + 4.049023060D-08-1.012525615D-11 0.000000000D+00 6.216631530D+04 9.449436110D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13046.557 + 4.449572510D+06-1.772886847D+04 3.076211512D+01-2.745895220D-03 4.701048890D-07 +-4.325353720D-11 1.654228180D-15 0.000000000D+00 1.779010814D+05-1.804906947D+02 +C2H5O-_M CH3C*HOH- CAS# 88032-18-2 HF298=-39.32+/-2.4 ATcT C 2011 + 2 T08/11 C 2.00H 5.00O 1.00E 1.00 0.00 0 45.0610486 -39320.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14446.222 + 7.981728830D+04-3.493058420D+02 1.577575914D+00 2.999814509D-02-2.746190395D-05 + 1.555341615D-08-3.935578830D-12 0.000000000D+00-4.061101510D+03 1.643712990D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14446.222 + 3.839368700D+06-1.566811829D+04 2.948650545D+01-2.621392129D-03 4.692233120D-07 +-4.523599230D-11 1.814764972D-15 0.000000000D+00 8.771970510D+04-1.669207863D+02 +C2H5O_M CH3-O-CH2 HF298=0.96 kJ Janoschek Rossi Int. J. Chem. Kinet 36 (2004) + 3 A10/04 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 960.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 +-4.630123320D+02 9.142368680D+01-2.110014142D-01 6.861572930D-02-3.248716140D-04 + 9.410121710D-07-1.134628651D-09 0.000000000D+00-1.856959007D+03 2.324219239D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 +-1.892901419D+05 2.883291176D+03-1.264996760D+01 5.904187390D-02-6.099742000D-05 + 3.588728090D-08-8.935262190D-12 0.000000000D+00-1.532768325D+04 9.934745750D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 + 4.476671470D+06-1.740082978D+04 3.036357348D+01-2.855771139D-03 5.024727550D-07 +-4.747379550D-11 1.863051152D-15 0.000000000D+00 1.040876028D+05-1.748390292D+02 +C2H5O+_M CH3-O+=CH2 Oxonium HF298=676.909+/-8 kJ REF=Burcat G3B3 therm. electr + 2 T10/14 C 2.00H 5.00O 1.00E -1.00 0.00 0 45.0599514 676909.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13149.379 +-1.597664647D+05 3.169522130D+03-1.777837902D+01 7.294002420D-02-7.639074640D-05 + 4.458612680D-08-1.094376572D-11 0.000000000D+00 6.546908920D+04 1.241434736D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13149.379 + 4.615265070D+06-1.866096826D+04 3.205128880D+01-3.077718756D-03 5.450134180D-07 +-5.192235430D-11 2.057419128D-15 0.000000000D+00 1.925481040D+05-1.898178951D+02 +C2H5O+_M Oxyrane Protonate (CH2CH2)OH+ HF298=715.07+/-0.62 kJ ATcT D 2013 + 2 T12/14 C 2.00H 5.00O 1.00E -1.00 0.00 0 45.0599514 715070.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11266.155 + 2.011373013D+05-2.893455494D+02-9.047755670D+00 6.686547380D-02-8.040544690D-05 + 5.157028790D-08-1.340841297D-11 0.000000000D+00 8.866627710D+04 6.458496490D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11266.155 + 4.259393390D+06-1.719921960D+04 3.038793653D+01-2.288958072D-03 3.548020160D-07 +-2.897581243D-11 9.594841740D-16 0.000000000D+00 1.879731872D+05-1.800861732D+02 +C2H5O2_M HOCH2CH2O* Ethane-di-ol Radical HF298=-38.154 kcal Burcat G3B3 + 3 T11/09 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -159636.336 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 + 8.545279930D+02-7.564843400D+01 6.280311910D+00 1.691453906D-03 3.677314470D-05 +-1.467417237D-07 3.654595610D-10 0.000000000D+00-2.091573029D+04 2.058061630D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 +-3.035757206D+05 5.304653550D+03-2.966748914D+01 1.125308997D-01-1.313325161D-04 + 8.226377560D-08-2.120254992D-11 0.000000000D+00-4.559023170D+04 1.963552596D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 + 3.692234350D+06-1.629824065D+04 3.204916800D+01-2.128793010D-03 3.011048257D-07 +-2.300607950D-11 7.304768580D-16 0.000000000D+00 7.569943970D+04-1.786023044D+02 +C2H5O2_M HOCH2C*HOH Ethane-di-ol Radical HF298=-49.580 kcal Burcat G3B3 + 3 T11/09 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -207442.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 + 4.469315880D+03-3.209958850D+02 1.201729805D+01-6.252078000D-02 4.157796450D-04 +-1.203688341D-06 1.523383943D-09 0.000000000D+00-2.591485543D+04-2.118680269D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 +-2.610940305D+05 4.742964220D+03-2.780255969D+01 1.157533594D-01-1.449172829D-04 + 9.504607860D-08-2.516933452D-11 0.000000000D+00-4.859984570D+04 1.845069400D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 + 3.521349290D+06-1.422837327D+04 2.893836945D+01-8.321964280D-04-2.294630905D-08 + 1.715993181D-11-1.231610847D-15 0.000000000D+00 5.820929990D+04-1.550029606D+02 +C2H5O2_M C2H5OO HF298=-6.86 kcal REF=Atkinson et al JPCRD 191,(1999),191 + 3 T10/10 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -28702.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 +-1.999764979D+03 1.573748818D+02-1.278006343D+00 8.928114220D-02-4.677418120D-04 + 1.386009796D-06-1.492639006D-09 0.000000000D+00-5.842688910D+03 2.984521531D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 +-2.443661393D+05 4.511787350D+03-2.723865877D+01 1.155754685D-01-1.433954529D-04 + 9.443355910D-08-2.536418389D-11 0.000000000D+00-2.590153474D+04 1.772469745D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 + 3.182893880D+06-1.500511435D+04 3.211510010D+01-2.344948518D-03 3.586953910D-07 +-2.948367445D-11 1.010193735D-15 0.000000000D+00 8.257482820D+04-1.793678133D+02 +C2H4OOH_M *C2H4-OOH HF298=11.841+/-2. kcal Burcat G3B3 + 3 T 4/15 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 49542.744 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17951.909 + 1.962950942D+03-1.165878443D+02 5.236880990D+00 2.566638540D-02-5.132094870D-05 + 5.898842510D-08 1.158090016D-10 0.000000000D+00 4.213904820D+03 3.783229780D-02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17951.909 +-2.169609942D+05 3.751442470D+03-2.002611070D+01 9.602970620D-02-1.160379245D-04 + 7.511341340D-08-1.984493053D-11 0.000000000D+00-1.355462472D+04 1.377257191D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17951.909 + 3.989144530D+06-1.628433628D+04 3.288337680D+01-2.112598771D-03 3.167892430D-07 +-2.447967607D-11 7.396758440D-16 0.000000000D+00 1.012458368D+05-1.856433034D+02 +C2H5S_M ethyl thio radical CH3CH2S* HF298=23.324 kcal Burcat G3B3 calc + 3 T11/08 C 2.00H 5.00S 1.00 0.00 0.00 0 61.1271000 97587.616 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 +-2.617744574D+03 1.928976162D+02-1.330718739D+00 6.171200840D-02-2.095564106D-04 + 3.924584620D-07-2.115516938D-10 0.000000000D+00 9.459314460D+03 3.032879549D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 +-2.034102716D+05 3.275216390D+03-1.648366653D+01 7.135817820D-02-7.772002170D-05 + 4.738252050D-08-1.212350223D-11 0.000000000D+00-5.264381830D+03 1.197900787D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 + 4.259385550D+06-1.737161104D+04 3.112362876D+01-3.022662554D-03 5.476940630D-07 +-5.327134760D-11 2.150933280D-15 0.000000000D+00 1.147493490D+05-1.794573960D+02 +C2H6+_M Ethane cation HF298=1036.13+/-0.6 kJ ATcT C 2011 + 2 T 8/12 C 2.00H 6.00E -1.00 0.00 0.00 0 30.0684914 1036130.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12760.237 + 2.874347143D+05-2.436874927D+03 7.630705330D+00 2.063066363D-02-2.172540288D-05 + 1.530442184D-08-4.549756430D-12 0.000000000D+00 1.364372599D+05-2.657031039D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12760.237 + 4.931539090D+06-1.868482128D+04 3.139770951D+01-2.972245753D-03 5.151133330D-07 +-4.795924280D-11 1.855614008D-15 0.000000000D+00 2.368669194D+05-1.882106445D+02 +C2H6-_M Ethane anion ATcT C 2011 HF298=-13.22+/-3.1 kJ + 2 T 7/11 C 2.00H 6.00E 1.00 0.00 0.00 0 30.0695886 -13220.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12116.550 + 2.135241083D+05-1.396936675D+03 2.631030827D+00 2.527315786D-02-1.447541725D-05 + 4.058989150D-09-5.139849930D-13 0.000000000D+00 5.297710160D+03 3.016134233D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12116.550 + 3.235169030D+06-1.641231313D+04 3.207563200D+01-3.805914810D-03 7.782634880D-07 +-8.420635970D-11 3.732868430D-15 0.000000000D+00 9.298453120D+04-1.911806509D+02 +Bi(CH3)2_M HF298=265/-22J Martinho Simoes CAS # N/A based on HF298Bi(CH3)3 + 3 T04/09 BI 1.00C 2.00H 6.00 0.00 0.00 0 239.0494200 265000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 + 6.953635440D+03-3.856109400D+02 1.082649798D+01-4.150566980D-02 2.680146732D-04 +-3.602151960D-07-1.849270850D-10 0.000000000D+00 3.112954122D+04-1.919470129D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 + 6.280489520D+04-8.438640510D+02 5.983328190D+00 3.198883790D-02-4.135706770D-05 + 3.147732929D-08-9.563493400D-12 0.000000000D+00 3.399260280D+04-4.753301060D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 + 5.092195470D+06-1.828380034D+04 3.308810630D+01-2.507849554D-03 3.898070230D-07 +-3.160914337D-11 1.025620677D-15 0.000000000D+00 1.416850768D+05-1.851766161D+02 +CH3-N -CH3_M Dimethyl-azide Dimethyl-amidogen Radical BURCAT G3B3 HF298=159.85 kJ + 3 T10/10 C 2.00H 6.00N 1.00 0.00 0.00 0 44.0757800 159854.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 +-4.113741200D+03 3.290955160D+02-5.911065550D+00 1.319465247D-01-7.075675550D-04 + 2.019297833D-06-2.160974882D-09 0.000000000D+00 1.651571730D+04 5.045675580D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 +-2.526291049D+05 4.531416820D+03-2.685048474D+01 1.074025930D-01-1.300758313D-04 + 8.543324020D-08-2.301806769D-11 0.000000000D+00-3.216590310D+03 1.769663500D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 + 4.638493620D+06-1.921923173D+04 3.443507090D+01-3.195354740D-03 5.621100670D-07 +-5.291412300D-11 2.063176147D-15 0.000000000D+00 1.329731505D+05-1.996650286D+02 +CH2 -NH-CH3_M Methyliden-Methyl-Amine Janoschek & Rossi Int. J. Chem Kin.36,2004 + 3 A09/04 C 2.00H 6.00N 1.00 0.00 0.00 0 44.0757800 156580.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 +-5.302012320D+03 3.821657690D+02-6.330796960D+00 1.236903111D-01-6.094910580D-04 + 1.737898983D-06-1.938625284D-09 0.000000000D+00 1.588953904D+04 4.963927970D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 +-1.887484855D+05 3.408009060D+03-2.044344907D+01 9.383562670D-02-1.154624922D-04 + 7.675145840D-08-2.076783531D-11 0.000000000D+00 1.584359350D+03 1.370016743D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 + 4.854251650D+06-1.879138253D+04 3.322503330D+01-2.508824851D-03 3.828156060D-07 +-3.027070798D-11 9.465721370D-16 0.000000000D+00 1.309056406D+05-1.945814478D+02 +C2H6N_M Ethyl amine radical CH3CH2NH* HF298=35.903+/-2 kcal Burcat G3B3 + 3 T 1/13 C 2.00H 6.00N 1.00 0.00 0.00 0 44.0757800 150218.152 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13937.099 +-5.520905530D+03 3.883869840D+02-6.285175810D+00 1.211930735D-01-5.855020310D-04 + 1.559265221D-06-1.545909483D-09 0.000000000D+00 1.514617266D+04 4.870883510D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13937.099 +-2.477956236D+05 4.398312620D+03-2.618709049D+01 1.059062798D-01-1.269532326D-04 + 8.256074850D-08-2.203634023D-11 0.000000000D+00-3.754583640D+03 1.683914016D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13937.099 + 4.797545520D+06-1.961879463D+04 3.486758220D+01-3.086150867D-03 5.269534770D-07 +-4.806627600D-11 1.812788340D-15 0.000000000D+00 1.343877772D+05-2.075747015D+02 +C2H6N2_M Azomethane CH3-N=N-CH3 G3B3 calc by Burcat HF298=46.335+/-2 kcal + 3 T10/15 C 2.00H 6.00N 2.00 0.00 0.00 0 58.0825200 193865.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16503.655 +-3.256236870D+03 2.582201558D+02-4.319215710D+00 1.198476104D-01-5.170715190D-04 + 1.112036972D-06-8.058582260D-10 0.000000000D+00 2.054604223D+04 3.932120170D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16503.655 +-3.798735950D+05 5.875854830D+03-2.912835008D+01 1.045354114D-01-1.088562676D-04 + 6.269050830D-08-1.523546588D-11 0.000000000D+00-6.552420330D+03 1.915284685D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16503.655 + 4.974247220D+06-2.168679708D+04 3.970705080D+01-4.221058210D-03 8.075801960D-07 +-8.271030070D-11 3.504568350D-15 0.000000000D+00 1.508314833D+05-2.378160177D+02 +C2H6N2O2_M N-methyl-N-nitro-methaneamine (CH3)2N-NO2 Thermochim. Acta 240 (1994) + 3 T10/99 C 2.00H 6.00N 2.00O 2.00 0.00 0 90.0813200 -4800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 + 9.226480410D+02 3.938690980D+01-9.411417950D-01 1.145291696D-01-6.282555860D-04 + 2.113910399D-06-2.731794281D-09 0.000000000D+00-2.958599451D+03 2.542145785D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 +-2.505916400D+05 4.355199110D+03-2.503965779D+01 1.192892400D-01-1.337866964D-04 + 8.123527840D-08-2.057959746D-11 0.000000000D+00-2.303724323D+04 1.650327653D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 + 4.107575560D+06-2.080410647D+04 4.577366300D+01-4.650819730D-03 8.822396970D-07 +-8.910012040D-11 3.722224600D-15 0.000000000D+00 1.175967443D+05-2.685406593D+02 +C2H6O+_M Ethanol cation C2H5OH+ HF298=784.495+/-0.74 kJ REF=ATcT C 2011 + 2 T08/12 C 2.00H 6.00O 1.00E -1.00 0.00 0 46.0678914 784495.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14062.156 + 2.483311732D+05-1.415075519D+03-6.562415750D-01 5.365827020D-02-6.744317610D-05 + 4.531156900D-08-1.220585805D-11 0.000000000D+00 1.015707511D+05 2.130610148D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14062.156 + 4.577348510D+06-1.761420305D+04 3.249402270D+01-2.277085047D-03 3.439493020D-07 +-2.706150569D-11 8.480037430D-16 0.000000000D+00 1.989143985D+05-1.876194377D+02 +C2H6O_M CH3OCH3 DiMethylEther HF298=-183.935+/-0.45 kJ REF=ATcT A + 3 T03/10 C 2.00H 6.00O 1.00 0.00 0.00 0 46.0684400 -183935.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 +-1.432852279D+03 1.589837048D+02-2.063603679D+00 9.364913060D-02-4.931606060D-04 + 1.430317403D-06-1.618640238D-09 0.000000000D+00-2.429337243D+04 2.897345594D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 +-2.682378838D+05 4.280972630D+03-2.140393889D+01 8.095764540D-02-8.243111480D-05 + 4.765170630D-08-1.179065524D-11 0.000000000D+00-4.399015710D+04 1.460876475D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 + 4.876394890D+06-2.069062658D+04 3.615795580D+01-4.046396280D-03 7.751310160D-07 +-7.944941690D-11 3.367987180D-15 0.000000000D+00 1.004308671D+05-2.175723191D+02 +C2H6O+_M Oxirane Methyl Methylene CH3-OH=CH2+ HF298=797.630+/-8 kJ Burcat G3B3 + 2 T05/15 C 2.00H 6.00O 1.00E -1.00 0.00 0 46.0678914 797630.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15203.617 + 1.465955390D+04 1.168588395D+03-9.394732720D+00 6.488452170D-02-7.283010100D-05 + 4.554977730D-08-1.176112381D-11 0.000000000D+00 8.979942790D+04 7.504473970D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15203.617 + 5.416313260D+06-2.041114498D+04 3.495408950D+01-2.714897888D-03 4.203678120D-07 +-3.426976580D-11 1.131725758D-15 0.000000000D+00 2.183462240D+05-2.069566738D+02 +C2H6OS_M CH3CHOHSH 1,1-Ethanol-mercaptan HF298=-52.13+/-2. kcal Burcat B3LYP + 3 T 4/14 C 2.00H 6.00S 1.00O 1.00 0.00 0 78.1344400 -218111.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16762.449 +-9.204433080D+03 6.089600460D+02-1.071050020D+01 1.474800411D-01-4.741062430D-04 + 7.144619010D-07-1.370058080D-10 0.000000000D+00-3.024486191D+04 7.069430970D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16762.449 +-2.472858674D+05 3.998453100D+03-2.249924040D+01 1.063080399D-01-1.261850214D-04 + 8.007580740D-08-2.078648886D-11 0.000000000D+00-4.689416450D+04 1.500474283D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16762.449 + 4.158656090D+06-1.776831982D+04 3.640969860D+01-2.503579186D-03 4.005266460D-07 +-3.388806840D-11 1.169790876D-15 0.000000000D+00 7.704289800D+04-2.094197456D+02 +C2H6O2_M 1,2-ethanediol HF298=-92.582 kcal G3B3 HF298=-389.362 kJ ATcT A + 3 T05/07 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -389362.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 + 7.321688190D+03-4.603186640D+02 1.320366847D+01-4.740474520D-02 1.636594651D-04 +-7.387362000D-08-1.690010066D-10 0.000000000D+00-4.723499720D+04-2.997146597D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 +-3.534439960D+05 6.344009060D+03-3.759194000D+01 1.397810612D-01-1.696116800D-04 + 1.088592502D-07-2.841755191D-11 0.000000000D+00-7.786827520D+04 2.373565967D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 + 4.488952240D+06-1.843560382D+04 3.452171270D+01-1.701398099D-03 1.342782629D-07 + 2.430888664D-12-6.674117270D-16 0.000000000D+00 6.172204140D+04-1.973544175D+02 +C2H6O2_M Dimethyl Peroxide CH3-O-O-CH3 Dorofeeva et al JPCRD 30, (2001),475. + 3 T12/10 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -125500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 + 6.384086490D+01 3.547152030D+01 9.898515850D-01 7.248891470D-02-3.372029040D-04 + 9.759926260D-07-1.098775212D-09 0.000000000D+00-1.725195117D+04 1.798252091D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 +-2.692461822D+05 4.172600410D+03-1.944489365D+01 7.955929010D-02-6.401102310D-05 + 2.438583029D-08-3.178079420D-12 0.000000000D+00-3.699076880D+04 1.387930222D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 + 1.931588210D+06-1.377049398D+04 3.511693170D+01-2.505872958D-03 4.937785670D-07 +-5.388270570D-11 2.429842152D-15 0.000000000D+00 5.959955260D+04-1.977851860D+02 +C2H6O2_M Peroxyethane C2H5O-OH HF298=-38.738 kcal Burcat G3B3 + 3 T02/10 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -162079.792 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 +-1.500535545D+03 1.236177662D+02-4.015663400D-01 7.854420450D-02-4.096848040D-04 + 1.326259485D-06-1.591484517D-09 0.000000000D+00-2.182816134D+04 2.687569520D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 +-2.740213391D+05 4.953348660D+03-3.017057706D+01 1.260219493D-01-1.533014701D-04 + 9.842048050D-08-2.573072330D-11 0.000000000D+00-4.406872670D+04 1.933682263D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 + 3.641157660D+06-1.640319689D+04 3.445130100D+01-2.001868285D-03 2.450059732D-07 +-1.359507565D-11 1.824139681D-16 0.000000000D+00 7.504245230D+04-1.947936373D+02 +C2H6S_M ethane thiol C2H5SH HF298=-10.4 kcal Burcat G3B3 + 3 T11/08 C 2.00H 6.00S 1.00 0.00 0.00 0 62.1350400 -43513.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 +-2.379721882D+03 2.215335516D+02-4.047828380D+00 1.291542338D-01-7.166223710D-04 + 2.106390622D-06-2.403063455D-09 0.000000000D+00-7.741712330D+03 3.934891300D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 +-2.357343881D+05 3.855250850D+03-1.919173077D+01 8.045698890D-02-8.806236850D-05 + 5.438125040D-08-1.412195477D-11 0.000000000D+00-2.516659626D+04 1.365224645D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 + 5.014323500D+06-2.013090416D+04 3.509864120D+01-3.466827910D-03 6.243888270D-07 +-6.033975720D-11 2.419815607D-15 0.000000000D+00 1.146687572D+05-2.056667241D+02 +C2H6S_M dimethylsulfide CH3SCH3 HF298=-8.455 kcal Burcat G3B3 + 3 T12/08 C 2.00H 6.00S 1.00 0.00 0.00 0 62.1350400 -35375.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 + 2.070370901D+02 8.627793090D+01-1.962929193D+00 1.251546387D-01-8.223539280D-04 + 2.784747570D-06-3.581950260D-09 0.000000000D+00-6.285937420D+03 2.752243407D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 +-2.185397671D+05 3.761693460D+03-1.979962295D+01 8.494362030D-02-9.586620500D-05 + 6.040036830D-08-1.585114325D-11 0.000000000D+00-2.355742230D+04 1.370205764D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 + 5.184224960D+06-2.048390985D+04 3.545788850D+01-3.312636010D-03 5.762360720D-07 +-5.370829500D-11 2.075671077D-15 0.000000000D+00 1.179940484D+05-2.100059211D+02 +C2H6S2_M dimethyldisulfide CH3SSCH3 HF298=-4.238 kcal Burcat G3B3 + 3 T12/08 C 2.00H 6.00S 2.00 0.00 0.00 0 94.2010400 -17731.792 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 +-1.249714609D+03 7.463478330D+01 2.416775562D+00 6.308392690D-02-2.603332739D-04 + 6.805567760D-07-7.054201090D-10 0.000000000D+00-4.802118750D+03 1.783361717D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 +-2.073095497D+05 3.320707440D+03-1.436797528D+01 7.591062810D-02-8.381712420D-05 + 5.217641510D-08-1.358255319D-11 0.000000000D+00-2.019436010D+04 1.157224521D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 + 4.916484890D+06-1.931998570D+04 3.594498900D+01-2.399195385D-03 3.122518284D-07 +-2.244735117D-11 6.913222210D-16 0.000000000D+00 1.124576907D+05-2.016570431D+02 +C2H6S2_M 1,1-EthaneDiThyol CH3CH(SH)2 HF298=-2.113 kcal Burcat G3B3 + 3 T11/13 C 2.00H 6.00S 2.00 0.00 0.00 0 94.2010400 -8840.792 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18020.879 +-1.193269004D+04 8.671441910D+02-1.964819836D+01 2.863131100D-01-1.430323736D-03 + 3.898378810D-06-4.237847510D-09 0.000000000D+00-5.982515100D+03 1.074466894D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18020.879 +-1.361875795D+05 2.428732009D+03-1.401522361D+01 8.992942910D-02-1.105589350D-04 + 7.381031310D-08-2.025343288D-11 0.000000000D+00-1.433597016D+04 1.052494063D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18020.879 + 3.682983880D+06-1.731691227D+04 3.801596590D+01-3.869725040D-03 7.699835140D-07 +-8.110849860D-11 3.507612820D-15 0.000000000D+00 9.806149520D+04-2.143044427D+02 +C2H6Sb_M SB(CH3)2 HF298=34.4+/-1.07 kcal Allendorf BAC/MP4 + 3 T04/09 SB 1.00C 2.00H 6.00 0.00 0.00 0 151.8290400 143929.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 + 1.243170823D+04-8.600109170D+02 2.472077713D+01-1.840123328D-01 9.780263840D-04 +-2.368763987D-06 2.303800062D-09 0.000000000D+00 1.801628895D+04-7.665454860D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 +-3.982734120D+04 1.129351383D+03-5.202683540D+00 5.173205000D-02-5.757839930D-05 + 3.904811710D-08-1.123534599D-11 0.000000000D+00 1.043117554D+04 5.925141710D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 + 5.547971480D+06-2.169268243D+04 3.726608130D+01-3.921407630D-03 7.215116430D-07 +-7.111663440D-11 2.904806476D-15 0.000000000D+00 1.471248175D+05-2.174068676D+02 +C2H7+_M Protonated cation CH3-H-CH3+ G3B3 Burcat HF298=865.155+/-8 kJ thermal ele + 2 T 6/16 C 2.00H 7.00E -1.00 0.00 0.00 0 31.0764314 865155.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14305.495 +-1.196289576D+05 2.780119077D+03-1.518329917D+01 6.635655440D-02-6.450914680D-05 + 3.664802480D-08-9.000873220D-12 0.000000000D+00 8.989172190D+04 1.088707619D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14305.495 + 6.025911400D+06-2.349297958D+04 3.772321980D+01-3.918025220D-03 6.978204910D-07 +-6.686131720D-11 2.664248697D-15 0.000000000D+00 2.453985274D+05-2.321363455D+02 +C2H7N_M CH3-NH-CH3 Dimethylamine BURCAT G3B3 calc HF298=-15.26 kJ + 3 A09/04 C 2.00H 7.00N 1.00 0.00 0.00 0 45.0837200 -15259.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 +-5.588118260D+03 4.293989070D+02-8.535246660D+00 1.648299594D-01-9.124310580D-04 + 2.676326816D-06-3.014230730D-09 0.000000000D+00-4.893665130D+03 5.587382340D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 +-3.233592170D+05 5.549915840D+03-3.207133830D+01 1.189527460D-01-1.380009645D-04 + 8.757487600D-08-2.295641765D-11 0.000000000D+00-2.920896952D+04 2.015996220D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 + 5.752013300D+06-2.320550057D+04 3.926616700D+01-3.659052910D-03 6.271602450D-07 +-5.751243140D-11 2.183643165D-15 0.000000000D+00 1.365771786D+05-2.401312545D+02 +C2H7N_M Ethyl amine C2H5NH2 HF298=-11.432+/-2. kcal Burcat G3B3 + 3 T 7/11 C 2.00H 7.00N 1.00 0.00 0.00 0 45.0837200 -47831.488 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14321.219 +-5.356795500D+03 4.037645320D+02-7.551722950D+00 1.490145386D-01-8.153392370D-04 + 2.426899587D-06-2.753007944D-09 0.000000000D+00-8.739632560D+03 5.271866610D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14321.219 +-2.452567306D+05 4.453281490D+03-2.705740922D+01 1.103403743D-01-1.315300657D-04 + 8.563400310D-08-2.288886182D-11 0.000000000D+00-2.778185024D+04 1.725247947D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14321.219 + 5.825102490D+06-2.282433696D+04 3.843972390D+01-3.201603730D-03 5.082177100D-07 +-4.247843530D-11 1.440387464D-15 0.000000000D+00 1.308177765D+05-2.337967233D+02 +C2H7N2_M Unsym. Dimethyl Hydrazin Radical (CH3)2N-NH* BURCAT G3B3 calc + 3 A10/04 C 2.00H 7.00N 2.00 0.00 0.00 0 59.0904600 207685.392 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 + 8.939595140D+02-1.081976516D+01 2.837327538D+00 2.421009658D-02-1.696838999D-05 + 8.128706420D-08-1.209753330D-10 0.000000000D+00 2.316536907D+04 1.230393126D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 +-2.119819246D+05 3.687625570D+03-2.171062036D+01 9.950562530D-02-1.106303913D-04 + 6.880491550D-08-1.794419341D-11 0.000000000D+00 6.157295710D+03 1.450042356D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 + 6.225636970D+06-2.607947730D+04 4.612464880D+01-5.798589980D-03 1.142921464D-06 +-1.192762086D-10 5.115717850D-15 0.000000000D+00 1.794190302D+05-2.822285342D+02 + CH2(CH3)-N-NH2_MUnsymetrical DMH Radical HF298=61.82 kcal HF0=67.34 kc + 3 T 2/07 C 2.00H 7.00N 2.00 0.00 0.00 0 59.0904600 258654.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 +-7.650261510D+03 5.442837850D+02-1.037144076D+01 1.620100040D-01-6.504574480D-04 + 1.496924230D-06-1.322217866D-09 0.000000000D+00 2.729014362D+04 6.968278130D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 +-1.567531112D+05 2.709339525D+03-1.582037225D+01 9.273399320D-02-1.130750162D-04 + 7.548389700D-08-2.056062526D-11 0.000000000D+00 1.660103371D+04 1.138918409D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 + 5.865710820D+06-2.247764792D+04 4.047929620D+01-2.968395329D-03 4.496131560D-07 +-3.519804750D-11 1.084191316D-15 0.000000000D+00 1.650864577D+05-2.382155682D+02 +C2H7O+_M Dimethyl Proton Oxonium (CH3)2OH+ HF298=562.238+/-8 kJ Burcat G3B3 + 2 T11/14 C 2.00H 7.00O 1.00E -1.00 0.00 0 47.0758314 562238.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14933.418 +-1.611533878D+05 3.785711380D+03-2.337916322D+01 9.592990280D-02-1.037231474D-04 + 6.221218490D-08-1.554744745D-11 0.000000000D+00 4.901883380D+04 1.533706929D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14933.418 + 6.395695120D+06-2.482847015D+04 4.063301800D+01-3.633011520D-03 6.009072170D-07 +-5.320104240D-11 1.950041240D-15 0.000000000D+00 2.166865039D+05-2.498768808D+02 +C2H7O+_M Ethyl Oxonium C2H5OH2+ HF298=527.762+/-8 kJ Burcat G3B3 + 2 T11/14 C 2.00H 7.00O 1.00E -1.00 0.00 0 47.0758314 527762.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15170.609 +-6.262123620D+04 2.202607550D+03-1.450969599D+01 7.582127790D-02-8.159563030D-05 + 4.960503740D-08-1.259764982D-11 0.000000000D+00 5.230007350D+04 1.040720452D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15170.609 + 6.378038850D+06-2.407410239D+04 3.936816280D+01-3.285968470D-03 5.191923850D-07 +-4.348738430D-11 1.489677475D-15 0.000000000D+00 2.084502755D+05-2.397098398D+02 +C2H7PO3_M (CH3O)2PH=O G3B3 Burcat HF298=-172.029+/-2 kcal + 3 T 7/16 C 2.00H 7.00P 1.00O 3.00 0.00 0 110.0489410 -719769.336 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25571.395 +-1.035041988D+03 8.046695010D+00 3.727648030D+00 6.209431160D-02-4.874398090D-05 +-4.625529910D-07 1.236956586D-09 0.000000000D+00-8.971691390D+04 1.172881344D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25571.395 +-3.508598620D+05 5.428305470D+03-2.510817514D+01 1.197183962D-01-1.333767582D-04 + 8.156804940D-08-2.074613959D-11 0.000000000D+00-1.154810742D+05 1.764585700D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25571.395 + 5.645297280D+06-2.394449358D+04 4.849895510D+01-3.612378840D-03 6.005929030D-07 +-5.752937280D-11 2.374774908D-15 0.000000000D+00 5.307102260D+04-2.800126958D+02 +C2H7PO3+_M (CH3O)2PH=O+ G3B3 Burcat HF298=102.22+/-8 kJ Thermal Electron + 2 T 7/16 C 2.00H 7.00P 1.00O 3.00E -1.00 0 110.0483924 102220.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26493.896 +-5.600521580D+04 2.391923531D+03-1.244861104D+01 9.404775540D-02-1.047516382D-04 + 6.410267980D-08-1.622782714D-11 0.000000000D+00-1.184006077D+03 1.033993683D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26493.896 + 5.804272280D+06-2.345180234D+04 4.723718650D+01-2.922051099D-03 4.252201400D-07 +-3.587535050D-11 1.326780875D-15 0.000000000D+00 1.497273663D+05-2.701054948D+02 +C2H7P_M C2H5PH2 G3B3 Burcat HF298=-7.376+/-2 kcal + 3 T 7/16 C 2.00H 7.00P 1.00 0.00 0.00 0 62.0507410 -30861.184 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14977.301 +-6.845216360D+03 5.299081610D+02-1.151688715D+01 2.067224741D-01-1.223634116D-03 + 3.917516190D-06-4.864729000D-09 0.000000000D+00-7.159830790D+03 6.946282550D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14977.301 +-2.149279910D+05 3.976107910D+03-2.447275847D+01 1.055749800D-01-1.199444315D-04 + 7.453487500D-08-1.928906332D-11 0.000000000D+00-2.356126862D+04 1.592025869D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14977.301 + 4.367490490D+06-2.000145719D+04 3.882452470D+01-3.634089550D-03 6.722505080D-07 +-6.667945390D-11 2.741973441D-15 0.000000000D+00 1.125460203D+05-2.307809490D+02 +C2H7P+_M C2H5PH2+ G3B3 Burcat HF298=834725.+/-8 Joul Thermal electron + 2 T 7/16 C 2.00H 7.00P 1.00E -1.00 0.00 0 62.0501924 834725.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15679.795 + 2.023766026D+05-1.129372223D+03 2.701120193D-01 4.933870480D-02-5.202769530D-05 + 3.181351780D-08-8.264966220D-12 0.000000000D+00 1.056344608D+05 1.868553746D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15679.795 + 4.916725050D+06-2.078440058D+04 3.917505340D+01-3.726608400D-03 6.871604500D-07 +-6.804964160D-11 2.796946900D-15 0.000000000D+00 2.224938711D+05-2.320899974D+02 +C2H7P-_M C2H5PH2- G3B3 Burcat HF298=114687.+/-8 Joul Thermal electron + 2 T 7/16 C 2.00H 7.00P 1.00E 1.00 0.00 0 62.0512896 114687.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15463.391 + 1.694814607D+05-2.141784578D+02-7.796584940D+00 7.673298760D-02-8.812181350D-05 + 5.388868260D-08-1.354443316D-11 0.000000000D+00 1.517480473D+04 6.064839310D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15463.391 + 3.366708310D+06-1.674167797D+04 3.707160600D+01-3.109403553D-03 5.831315070D-07 +-5.866925060D-11 2.446738589D-15 0.000000000D+00 1.088021051D+05-2.141333264D+02 +C2H7P_M (CH3)2PH DiMethylPhosphine G3B3 Burcat HF298=-12.06+/-2 kcal + 3 T 7/16 C 2.00H 7.00P 1.00 0.00 0.00 0 62.0507410 -50459.040 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15102.259 +-6.697808740D+03 4.968546190D+02-9.935837480D+00 1.784967563D-01-1.037902491D-03 + 3.454118590D-06-4.486757350D-09 0.000000000D+00-9.450663000D+03 6.315905320D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15102.259 +-1.382652526D+05 2.725666993D+03-1.779820538D+01 9.146827980D-02-1.032419257D-04 + 6.334142010D-08-1.614348484D-11 0.000000000D+00-2.002664901D+04 1.202821533D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15102.259 + 3.895535980D+06-1.807035257D+04 3.702218190D+01-3.152617962D-03 5.722408310D-07 +-5.575759840D-11 2.254947119D-15 0.000000000D+00 9.816645210D+04-2.173730133D+02 +C2H7P+_M (CH3)2PH+ DiMethylPhosphine+ G3B3 Burcat HF298=765.566+/-8 kJ thermal + 2 T 7/16 C 2.00H 7.00P 1.00E -1.00 0.00 0 62.0501924 765566.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15870.982 + 3.662516730D+05-2.936573091D+03 7.089953320D+00 4.044988640D-02-4.939180350D-05 + 3.384548130D-08-9.417070600D-12 0.000000000D+00 1.064979187D+05-2.339794832D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15870.982 + 4.959848820D+06-1.996001080D+04 3.777424950D+01-3.297321610D-03 5.824529940D-07 +-5.527248810D-11 2.179263895D-15 0.000000000D+00 2.098078183D+05-2.223786777D+02 +CH3-NH-NH-CH3_M Symetric Dimethyl Hydrazin trans Burcat HF298=25.376 kcal HF0=31.8 + 3 T 2/07 C 2.00H 8.00N 2.00 0.00 0.00 0 60.0984000 106173.184 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 +-2.444073820D+03 2.809372902D+02-7.177162630D+00 1.837954848D-01-1.082309748D-03 + 3.372149550D-06-4.011586240D-09 0.000000000D+00 9.911060270D+03 5.061994680D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 +-3.711743620D+05 6.416072210D+03-3.750500490D+01 1.440582570D-01-1.682084338D-04 + 1.072069717D-07-2.823717881D-11 0.000000000D+00-1.896473086D+04 2.341516194D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 + 6.953132070D+06-2.873187402D+04 4.989824860D+01-5.690242980D-03 1.025362289D-06 +-9.910184010D-11 3.984864390D-15 0.000000000D+00 1.833910035D+05-3.072544572D+02 +(CH3)2-N-NH2_M Unsymetrical DMH Burcat G3B3 HF298=22.344 kcal HF0=28.952 kcal + 3 T 2/07 C 2.00H 8.00N 2.00 0.00 0.00 0 60.0984000 93487.296 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 +-8.624393550D+03 5.872092250D+02-1.074103529D+01 1.567279953D-01-5.809010970D-04 + 1.125784528D-06-6.071791430D-10 0.000000000D+00 7.309856910D+03 7.026039730D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 +-3.760143180D+05 6.437050200D+03-3.942081150D+01 1.574019432D-01-1.915288429D-04 + 1.241194505D-07-3.282894310D-11 0.000000000D+00-2.047334885D+04 2.413909166D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 + 5.369995630D+06-2.338542681D+04 4.498505050D+01-3.757235880D-03 6.491188920D-07 +-5.996222420D-11 2.292245932D-15 0.000000000D+00 1.478720471D+05-2.703580671D+02 +C2H5PH3_M HF298=155.021+/-8 kJ Burcat G3B3 + 3 T 7/16 C 2.00H 8.00P 1.00 0.00 0.00 0 63.0586810 155021.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.534 +-2.020482440D+03 2.052425975D+02-3.821090300D+00 1.304613557D-01-8.067652290D-04 + 2.778445476D-06-3.592519620D-09 0.000000000D+00 1.612730087D+04 3.624216340D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.534 +-2.639750665D+05 4.809828600D+03-2.939573363D+01 1.208234885D-01-1.345836784D-04 + 8.169102520D-08-2.069153551D-11 0.000000000D+00-5.213723370D+03 1.857397944D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.534 + 4.656221430D+06-2.195543737D+04 4.308995910D+01-4.095386890D-03 7.680582030D-07 +-7.721078290D-11 3.215878360D-15 0.000000000D+00 1.457539886D+05-2.599534021D+02 +C2H5PH3+_M cation HF298=645.136+/-8 kJ Burcat G3B3 thermal electron + 2 T 7/16 C 2.00H 8.00P 1.00E -1.00 0.00 0 63.0581324 645136.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16271.275 + 2.192652277D+05-1.086428387D+03-2.055664033D-01 4.887322780D-02-4.578118590D-05 + 2.649229790D-08-6.826886230D-12 0.000000000D+00 8.276140530D+04 2.115870218D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16271.275 + 6.188082160D+06-2.577805713D+04 4.526153440D+01-4.800996560D-03 9.010824140D-07 +-9.070529050D-11 3.784024730D-15 0.000000000D+00 2.303828230D+05-2.771377000D+02 +C2H5PH3-_M anion HF298=79.5+/-8 kJ Burcat G3B3 thermal electron + 2 T 7/16 C 2.00H 8.00P 1.00E 1.00 0.00 0 63.0592296 79500.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16763.131 + 1.422805398D+05 4.006186230D+02-1.069409983D+01 8.337577990D-02-9.071814140D-05 + 5.372314460D-08-1.328385869D-11 0.000000000D+00 7.940492680D+03 7.654338530D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16763.131 + 4.189875540D+06-2.037062476D+04 4.238451130D+01-3.935753820D-03 7.512618610D-07 +-7.679444790D-11 3.248023500D-15 0.000000000D+00 1.263506719D+05-2.526697484D+02 +CCN_M Radical Hf298:ATcT A. Gurvich,1991 Jacox,1998 p173. + 3 ATcT/A C 2.00N 1.00 0.00 0.00 0.00 0 38.0281400 679070.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 +-6.610172040D+03 4.487957620D+02-7.035244560D+00 1.120723914D-01-5.043051440D-04 + 1.149993672D-06-1.023352713D-09 0.000000000D+00 7.887729000D+04 5.094386670D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 +-1.336745420D+04 4.574460320D+01 4.110483850D+00 4.508394290D-03-1.226232947D-06 +-1.309532494D-09 7.273203050D-13 0.000000000D+00 7.995456720D+04 3.902269530D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 + 1.132252251D+05-1.430843601D+03 8.394405430D+00-2.629551704D-04 2.796021903D-08 + 1.215596917D-12-1.975586638D-16 0.000000000D+00 8.778257510D+04-2.321408794D+01 +C2N+_M C-CN+ HF298=1721.81+/-6.08 kJ ATcT C 2011 + 2 T 8/12 C 2.00N 1.00E -1.00 0.00 0.00 0 38.0275914 1721810.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11847.338 +-5.876218600D+03 7.519262480D+01 4.433227430D+00 3.134155321D-03-1.903227402D-07 +-1.193523678D-09 4.817191030D-13 0.000000000D+00 2.051795799D+05 2.230543387D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11847.338 + 3.992652200D+05-2.192840262D+03 8.972689300D+00-5.471235990D-04 1.146559040D-07 +-1.264363116D-11 5.689161600D-16 0.000000000D+00 2.182522656D+05-2.793696001D+01 +C2N-_M C-CN- Hf298=403.05+/-5.83 kJ ATcT C 2011 + 2 T 7/11 C 2.00N 1.00E 1.00 0.00 0.00 0 38.0286886 403050.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.182 +-4.555776690D+04 4.542845280D+02 1.125358704D+00 1.226714079D-02-1.126690583D-05 + 5.242076170D-09-9.932697450D-13 0.000000000D+00 4.494325520D+04 1.824645782D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.182 + 6.727589850D+04-1.535626964D+03 8.593887130D+00-4.243371510D-04 9.182727730D-08 +-1.037496188D-11 4.756277130D-16 0.000000000D+00 5.500724030D+04-2.676331141D+01 +CNC_M CNC radical Amidogen Methanetetraylbis- HF298 ATcT A; Gurvich 91 + 3 tpis91 C 2.00N 1.00 0.00 0.00 0.00 0 38.0281400 675850.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 +-1.587673032D+03 1.385388030D+02-6.334695170D-01 5.777449600D-02-2.739212321D-04 + 6.843504840D-07-6.935359570D-10 0.000000000D+00 7.950470490D+04 2.245113675D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 +-6.590287500D+04 9.358273770D+02-1.169308764D+00 1.937791816D-02-2.108853022D-05 + 1.156558505D-08-2.559011844D-12 0.000000000D+00 7.538461130D+04 3.261304980D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 +-6.947460300D+04-8.849345240D+02 8.167799400D+00-2.707572774D-04 6.066001380D-08 +-7.046578710D-12 3.304554290D-16 0.000000000D+00 8.377720610D+04-2.141616755D+01 +C2N+_M C=N-C HF298=1623.85+/-6.04 kJ ATcT C 2011 + 2 T 8/12 C 2.00N 1.00E -1.00 0.00 0.00 0 38.0275914 1623850.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11946.488 +-1.127845018D+05 1.355885633D+03-1.160499576D+00 1.429820481D-02-1.160654746D-05 + 4.732596620D-09-7.638288620D-13 0.000000000D+00 1.870036239D+05 3.423049190D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11946.488 + 2.737059893D+05-1.991855104D+03 8.891816610D+00-5.325125070D-04 1.140813852D-07 +-1.279285344D-11 5.831296920D-16 0.000000000D+00 2.050051193D+05-2.800184741D+01 +C2N_M N(CC) cy HF298=725.46 +/-5. kJ ATcT C 2011 + 3 T 8/12 C 2.00N 1.00 0.00 0.00 0.00 0 38.0281400 725460.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10411.143 + 5.997433230D+02-3.584973630D+01 4.769773410D+00-6.448538190D-03 3.533406820D-06 + 1.896290985D-07-4.412346390D-10 0.000000000D+00 8.612151690D+04 2.387513870D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10411.143 + 9.601310240D+03 3.284169040D+01 1.941003737D+00 1.196397873D-02-1.314145435D-05 + 7.310710500D-09-1.664929934D-12 0.000000000D+00 8.608934060D+04 1.479255840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10411.143 +-5.925516820D+04-9.755497370D+02 7.713952500D+00-2.828441048D-04 6.224866750D-08 +-7.131262280D-12 3.307657970D-16 0.000000000D+00 9.043184190D+04-1.846044184D+01 +C2NO_M Cyanooxomethyl Radical OC*CN Dorofeeva et al JPCRD 30 (2001),475 + 3 T 6/03 C 2.00N 1.00O 1.00 0.00 0.00 0 54.0275400 210000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 + 1.423928473D+03-3.532554930D+01 2.761570439D+00 4.167346960D-02-2.266959954D-04 + 7.166739790D-07-9.329264690D-10 0.000000000D+00 2.380906411D+04 1.075736550D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 + 2.366787848D+04-5.442038650D+02 8.543483650D+00-3.265268870D-03 1.105174239D-05 +-9.998116510D-09 3.070129094D-12 0.000000000D+00 2.595564589D+04-1.634720133D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 + 9.518807040D+05-4.476625510D+03 1.372012549D+01-1.660644068D-03 3.849633530D-07 +-3.979109290D-11 1.524866360D-15 0.000000000D+00 4.974884340D+04-5.439801760D+01 +C2N2+_M NC-CN+ HF298=1606.684+/-0.43 kJ ATcT C 2011 + 2 T 9/11 C 2.00N 2.00E -1.00 0.00 0.00 0 52.0343314 1606684.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12828.110 + 2.083615629D+04-7.832718140D+02 9.903177000D+00-5.101288320D-03 1.228131891D-05 +-9.879484770D-09 2.797051037D-12 0.000000000D+00 1.949550217D+05-2.789943553D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12828.110 + 5.928399400D+05-3.508268550D+03 1.287368621D+01-8.868547140D-04 1.866558579D-07 +-2.065229728D-11 9.317106190D-16 0.000000000D+00 2.113989802D+05-5.161233080D+01 +C2N2+_M Diisocyanogen cation CNNC+ HF298=1832.17+/-3.4 kJ Ruscic ATcT D 2013 + 2 T 3/14 C 2.00N 2.00E -1.00 0.00 0.00 0 52.0343314 1832170.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13477.875 +-1.494745781D+05 1.660396133D+03-2.321245122D+00 2.267620811D-02-2.056760663D-05 + 9.495420530D-09-1.782318976D-12 0.000000000D+00 2.102445201D+05 4.580210840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13477.875 + 1.367805382D+05-2.212800796D+03 1.158530578D+01-6.174270220D-04 1.339955968D-07 +-1.517125054D-11 6.966153350D-16 0.000000000D+00 2.301466492D+05-3.832373400D+01 +N_N-CC-_M Diazoethyleneylidene anion HF298=532.3+/-5.8 kJ ATcT d thermal Elect + 2 T 4/16 C 2.00N 2.00E 1.00 0.00 0.00 0 52.0354286 532300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13725.908 +-8.224083450D+04 7.760838710D+02 1.795394206D+00 1.527752252D-02-1.366767433D-05 + 6.167349560D-09-1.123751570D-12 0.000000000D+00 5.821772060D+04 2.211377091D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13725.908 + 9.729695050D+04-1.868870565D+03 1.133068619D+01-5.160453340D-04 1.116509633D-07 +-1.261296002D-11 5.781683220D-16 0.000000000D+00 7.175646450D+04-3.562606790D+01 +C2N2_M Isocyanogen *C=N-CN HF298=413.04+/-1.54 kJ ATcT C 2011 + 3 T 3/08 C 2.00N 2.00 0.00 0.00 0.00 0 52.0348800 413040.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13440.834 + 1.209339550D+02 2.042506530D+01 3.149536724D+00 2.299538336D-02-8.579695350D-05 + 2.181697228D-07-2.008713762D-10 0.000000000D+00 4.802481950D+04 1.248782319D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13440.834 + 5.449551450D+04-7.670409410D+02 7.979762140D+00 1.469357372D-03 1.349456992D-06 +-1.142386597D-09 1.197208833D-13 0.000000000D+00 5.177588360D+04-1.329517895D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13440.834 + 7.305853770D+05-4.034087120D+03 1.315991381D+01-9.736820430D-04 2.016953690D-07 +-2.204538380D-11 9.853770160D-16 0.000000000D+00 7.118754600D+04-4.933424320D+01 +CNCN+_M Isocyanogen cation HF298=1660.3+/-1.7 kJ Ruscic ATcT D 2013 + 2 T 3/14 C 2.00N 2.00E -1.00 0.00 0.00 0 52.0343314 1660300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13154.418 +-8.782684980D+04 7.241437870D+02 2.588679134D+00 1.008072823D-02-4.858565100D-06 +-1.400815493D-10 5.660384730D-13 0.000000000D+00 1.940896644D+05 1.842791274D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13154.418 + 3.596899520D+05-2.873830111D+03 1.200902424D+01-7.688862420D-04 1.647537663D-07 +-1.847783963D-11 8.423565760D-16 0.000000000D+00 2.138037652D+05-4.158102190D+01 +CNCN-_M Isocyanogen anion HF298=381.4+/-2.9 kJ Ruscic ATcT D 2013 + 2 T 3/14 C 2.00N 2.00E 1.00 0.00 0.00 0 52.0354286 381400.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13522.581 +-3.894797840D+04 2.657602694D+02 4.024296820D+00 9.026689950D-03-5.552409460D-06 + 1.128798176D-09 1.035285706D-13 0.000000000D+00 4.267251120D+04 8.440602770D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13522.581 + 3.065224179D+05-2.590436039D+03 1.179347518D+01-6.816826690D-04 1.453392050D-07 +-1.623997461D-11 7.382545040D-16 0.000000000D+00 5.824046270D+04-4.064356590D+01 +C2N2Hg_M (CN)2Hg Mercury dicyanide HF298=-372.4+/-9.4 kJ REF=Webbook estimate + 3 T10/10 C 2.00N 2.00HG 1.00 0.00 0.00 0 252.6248800 -372400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 +-1.597889460D+04 1.069858190D+03-2.273488399D+01 3.162592080D-01-1.479724997D-03 + 3.518513940D-06-3.382984050D-09 0.000000000D+00-5.050049350D+04 1.211672402D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 + 6.400463610D+04-1.774482871D+03 1.990928994D+01-2.416520355D-02 3.451939360D-05 +-2.259313414D-08 5.707480640D-12 0.000000000D+00-3.958911920D+04-7.210956820D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 + 1.169405050D+06-4.574085750D+03 1.593093274D+01-1.051436220D-03 2.147397525D-07 +-2.323873144D-11 1.031414481D-15 0.000000000D+00-1.978957306D+04-5.893307950D+01 +C2(NO2)2_M DiNitroAcetylene NO2-CC-NO2 Burcat G3B3 calc HF298=83.424 kcal + 3 A 1/05 C 2.00N 2.00O 4.00 0.00 0.00 0 116.0324800 349046.016 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 +-6.671020810D+02 2.331416436D+01 2.456322313D+00 7.346413160D-02-3.956010320D-04 + 1.532060621D-06-2.289961957D-09 0.000000000D+00 3.938115390D+04 1.526129490D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 +-1.434151991D+04 4.119560990D+02 2.425184081D-02 5.184912910D-02-5.822312020D-05 + 3.290509590D-08-7.556033840D-12 0.000000000D+00 3.772626140D+04 3.057968353D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 +-2.551310174D+05-3.654334330D+03 2.403202058D+01-8.405522400D-04 1.245748850D-07 +-9.984519890D-12 3.440324790D-16 0.000000000D+00 5.517974590D+04-1.068483601D+02 +C2(NO2)4_M TetraNitroEthylene Burcat B3LYP/6-31G(d) calc. ***HF298=N/A*** + 3 A 1/05 C 2.00N 4.00O 8.00 0.00 0.00 0 208.0435600 0.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 + 5.935418970D+03-3.795022110D+02 9.591297850D+00 8.536574360D-02-4.623937960D-04 + 2.053007164D-06-3.290188240D-09 0.000000000D+00-2.917659601D+03-1.613729071D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 +-2.052170616D+05 3.579047560D+03-1.840154209D+01 1.472571800D-01-1.754799408D-04 + 1.028032624D-07-2.413021912D-11 0.000000000D+00-2.078038551D+04 1.351085583D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 +-1.502965521D+06-4.638517890D+03 4.484764420D+01-4.122891890D-03 9.425947220D-07 +-1.082722965D-10 4.979526570D-15 0.000000000D+00 9.220978900D+03-2.192289325D+02 +C2N6O3_M FTDO explosive HF298=158+/-4 kcal Kiselev et al Comb Expl. Shock W 2007 + 3 T10/15 C 2.00N 6.00O 3.00 0.00 0.00 0 156.0600400 661072.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21409.354 + 2.884667079D+03-1.816789636D+02 7.631376690D+00-2.482359433D-02 3.578995750D-04 +-8.107409160D-07 5.756410990D-10 0.000000000D+00 7.754661960D+04-3.440320170D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21409.354 +-4.430993860D+04 1.291282525D+03-1.151795080D+01 1.056134814D-01-1.230716508D-04 + 7.231807810D-08-1.726694944D-11 0.000000000D+00 7.169486560D+04 8.620811770D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21409.354 +-7.719265100D+05-5.814329940D+03 3.527082210D+01-1.695214502D-03 3.734457370D-07 +-4.280117540D-11 1.985532920D-15 0.000000000D+00 1.004047233D+05-1.790774889D+02 +C2(NO2)6_M HexaNitroEthane HF298=34.0+/-0.2 kcal Miroshnichenko 2010 Rus Bul Chem + 3 T 4/12 C 2.00N 6.00O 12.00 0.00 0.00 0 300.0546400 142256.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54132.513 +-1.429846884D+03-1.468530194D+02 9.239123420D+00 1.022636072D-01 1.763215157D-04 +-1.536848364D-06 2.664663966D-09 0.000000000D+00 1.088103123D+04-7.943821030D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54132.513 +-5.816319730D+04 1.124520865D+02 1.272223254D+01 9.557160000D-02-8.021921130D-05 + 2.626129702D-08-1.678317473D-12 0.000000000D+00 8.890212700D+03-2.244361945D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54132.513 +-4.033762060D+06-4.898064870D+03 6.926033930D+01-9.764301340D-03 2.429851618D-06 +-2.964336295D-10 1.426068771D-14 0.000000000D+00 1.440711208D+04-3.475525390D+02 +COC_M singlet HF298=725.2+/-1.7 Ruscic ATcT D 2013 Thermal Electron + 3 T 4/16 C 2.00O 1.00 0.00 0.00 0.00 0 40.0208000 725200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.124 +-4.468115710D+02 3.281593800D+01 3.033222093D+00 1.449097101D-02-1.144610999D-04 + 4.333214800D-07-5.395788930D-10 0.000000000D+00 8.589428030D+04 8.905756680D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.124 +-5.837089370D+04 1.245363051D+03-5.737265320D+00 3.260851170D-02-4.102837940D-05 + 2.613043840D-08-6.725596100D-12 0.000000000D+00 8.050490040D+04 5.649380590D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.124 +-2.147097075D+05-6.797234930D+02 7.475040370D+00-1.798734179D-04 3.797083230D-08 +-4.191314350D-12 1.881712993D-16 0.000000000D+00 8.832819230D+04-1.749151725D+01 +COC+_M doublet HF298=1589.1+/-2.3 Ruscic ATcT D 2013 Thermal Electron + 2 T 4/16 C 2.00O 1.00E -1.00 0.00 0.00 0 40.0202514 1589100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11418.129 +-4.264036150D+04 4.065848500D+02 2.202037865D+00 1.092346017D-02-1.202056894D-05 + 6.706298260D-09-1.522964885D-12 0.000000000D+00 1.876157531D+05 1.535509272D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11418.129 +-7.352197320D+04-5.494490560D+02 7.404015370D+00-1.602209679D-04 3.522345430D-08 +-4.026024070D-12 1.861834193D-16 0.000000000D+00 1.918831362D+05-1.463859761D+01 +C2O-_M COC- Hf298=547.95+/-2.02 kJ ATcT C 2011 + 2 T 1/14 C 2.00O 1.00E 1.00 0.00 0.00 0 40.0213486 547950.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.559 + 1.104861301D+04-3.009996016D+02 5.106524650D+00 1.878840172D-03 2.736844733D-06 +-4.278449850D-09 1.596625635D-12 0.000000000D+00 6.603239540D+04-4.007226680D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.559 + 1.861813382D+05-1.854140731D+03 8.846372950D+00-5.324449920D-04 1.173095562D-07 +-1.347024530D-11 6.264889290D-16 0.000000000D+00 7.452817460D+04-2.860836560D+01 +C2O_M CCO Dicarbon Monoxide HF298=378.86+/-1.2 kJ ATcT C 2011 + 3 T 8/11 C 2.00O 1.00 0.00 0.00 0.00 0 40.0208000 378860.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 +-3.183264740D+03 1.758789624D+02 3.685658330D-01 1.280143393D-02 1.422366720D-04 +-9.134903470D-07 1.581189167D-09 0.000000000D+00 4.368926760D+04 2.142097193D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 +-4.902417120D+01-1.689681475D+02 4.917652880D+00 2.799059164D-03 6.553246470D-07 +-2.390677462D-09 1.016654504D-12 0.000000000D+00 4.493651980D+04-1.332020729D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 +-5.879356120D+05 1.063441197D+03 4.998553850D+00 1.699232363D-03-3.808214250D-07 + 3.797519680D-11-1.449019546D-15 0.000000000D+00 3.624630300D+04 1.104760418D-01 +C2O_M singlet CCO Ruscic ATcT D 2013 HF298=457.9+/-1.3 kJ + 3 T 2/14 C 2.00O 1.00 0.00 0.00 0.00 0 40.0208000 457900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10549.557 +-2.680746848D+03 1.698057961D+02-3.175716780D-01 3.257948870D-02-3.956732560D-05 +-1.996580831D-07 5.388653770D-10 0.000000000D+00 5.323784870D+04 2.221141520D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10549.557 +-1.600293120D+03-1.333947528D+02 4.827365890D+00 2.577945568D-03 1.165021750D-06 +-2.710623462D-09 1.045932085D-12 0.000000000D+00 5.426776890D+04-1.674997709D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10549.557 + 2.390486862D+05-1.888826442D+03 8.840185150D+00-5.206448090D-04 1.131455415D-07 +-1.285418820D-11 5.928388380D-16 0.000000000D+00 6.405623730D+04-2.804307147D+01 +C2O+_M CCO+ Ruscic ATcT D 2013 HF298=1442.8+/-2.2 kJ + 2 T 2/14 C 2.00O 1.00E -1.00 0.00 0.00 0 40.0202514 1442800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11435.376 + 2.603359439D+04-7.246297560D+02 9.165585820D+00-7.340063810D-03 1.188481698D-05 +-8.373945290D-09 2.221400199D-12 0.000000000D+00 1.752479519D+05-2.426595609D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11435.376 + 3.553349230D+05-1.874721771D+03 8.758138860D+00-4.670761210D-04 9.781789230D-08 +-1.078093989D-11 4.848826520D-16 0.000000000D+00 1.827751522D+05-2.564883433D+01 +C2O-_M CCO- Ruscic ATcT D 2013 HF298=150.08+/-1.35 kJ + 2 T 2/14 C 2.00O 1.00E 1.00 0.00 0.00 0 40.0213486 150080.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.559 +-4.307428920D+04 3.597420450D+02 1.876406261D+00 9.959388130D-03-8.175493790D-06 + 3.277297160D-09-5.044664960D-13 0.000000000D+00 1.492011261D+04 1.501474617D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.559 + 1.298885045D+05-1.711409563D+03 8.706771100D+00-4.647518660D-04 1.000456025D-07 +-1.125943322D-11 5.146473840D-16 0.000000000D+00 2.574441881D+04-2.689610229D+01 + +C3 Singlet Gurvich,1979 HF0=813+/-8 kJ Karton Martin Mol Phys 2009 + 2 tpis79 C 3.00 0.00 0.00 0.00 0.00 0 36.0321000 822025.366 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 +-4.354614010D+04 6.660182550D+02 1.451033534D+00 7.434512060D-03-3.810151430D-06 +-2.337077526D-11 4.407057950D-13 0.000000000D+00 9.419603950D+04 2.025173088D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 + 4.508098350D+06-1.461033611D+04 2.281974499D+01-8.544339920D-03 2.146069164D-06 +-2.103867535D-10 6.351587920D-15 0.000000000D+00 1.890419340D+05-1.271869617D+02 +C3+_M linear HF298=1988.9+/-3. kJ Ruscic ATcT D 2013 + 2 T12/14 C 3.00E -1.00 0.00 0.00 0.00 0 36.0315514 1988900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11844.324 +-3.865628890D+04 6.046938120D+02 1.231119072D+00 1.257521220D-02-1.481445799D-05 + 8.791414480D-09-2.065612037D-12 0.000000000D+00 2.348218680D+05 1.848848083D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11844.324 +-5.958978310D+05 1.941476669D+03 3.279588290D+00 2.100185789D-03-4.970682870D-07 + 5.812424950D-11-2.695660219D-15 0.000000000D+00 2.252177776D+05 1.110801805D+01 +C3-_M Cyclo anion HF298=663.5+/-8 kJ Burcat G3B3 + 2 T12/14 C 3.00E 1.00 0.00 0.00 0.00 0 36.0326486 663500.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10280.712 + 2.612618388D+04-7.391926200D+00 1.368703442D+00 1.395594516D-02-1.584235050D-05 + 9.012484910D-09-2.079336024D-12 0.000000000D+00 7.902475700D+04 1.627737771D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10280.712 +-9.744039070D+04-9.344928350D+02 7.683309170D+00-2.699358006D-04 5.917993570D-08 +-6.750530560D-12 3.117008050D-16 0.000000000D+00 8.264208060D+04-1.956964191D+01 +C3Br2_M 1,3-Dibromoallene biradical BrC*=C=CBr* HF298=146.16 kcal G3B3 calc Burcat + 3 T 3/08 C 3.00BR 2.00 0.00 0.00 0.00 0 195.8401000 611533.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 + 4.250797620D+03-2.710484432D+02 1.010887011D+01-4.755484430D-02 4.211730220D-04 +-1.314616894D-06 1.480149168D-09 0.000000000D+00 7.238751940D+04-1.401368935D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 + 8.145637280D+04-1.531902982D+03 1.423174551D+01-4.135930370D-03 7.809153190D-06 +-6.192349530D-09 1.795115477D-12 0.000000000D+00 7.843454990D+04-4.451149060D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 + 1.755678923D+05-2.167471936D+03 1.452358753D+01-5.877177850D-04 1.270331018D-07 +-1.437181201D-11 6.606699720D-16 0.000000000D+00 8.222817110D+04-4.843384180D+01 +C3Br3_M TribromoAllene Radical Br2C=C=CBr* HF298=107.53 kcal REF=Burcat G3B3 calc + 3 T06/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 449905.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 + 1.164490588D+03-3.977517080D+01 3.118665621D+00 7.148481890D-02-3.320378480D-04 + 1.075778781D-06-1.526614094D-09 0.000000000D+00 5.175140480D+04 1.632485780D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 + 8.354500150D+04-1.609236909D+03 1.610890477D+01-5.986168420D-04 2.956162891D-06 +-2.915956151D-09 9.117637580D-13 0.000000000D+00 5.876283350D+04-4.933678830D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 + 1.187003571D+05-2.289569522D+03 1.760708320D+01-6.187412980D-04 1.334746648D-07 +-1.507263121D-11 6.917375150D-16 0.000000000D+00 6.240733340D+04-5.965631780D+01 +C3Br3_M 1,2,3-TriBromoCycloPropene-1yl Radical HF298=126.5 kcal Burcat G3B3 + 3 T07/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 529192.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 + 3.093991740D+03-3.207231500D+02 1.522716760D+01-1.274671492D-01 1.100770424D-03 +-3.810269910D-06 4.941483740D-09 0.000000000D+00 6.210193040D+04-2.388932879D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 + 5.470313490D+04-1.133623778D+03 1.238739883D+01 9.624431680D-03-9.582417310D-06 + 4.407933360D-09-7.549735180D-13 0.000000000D+00 6.624447680D+04-2.566955958D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 +-1.394775956D+05-1.718868222D+03 1.726835153D+01-5.064708590D-04 1.122520138D-07 +-1.293761924D-11 6.031551160D-16 0.000000000D+00 6.800006610D+04-5.350002380D+01 +C3Br3_M TribromoAllene Radical Br2C=C=CBr* HF298=107.5 kcal Burcat G3B3 + 3 T06/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 449905.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 + 1.164490588D+03-3.977517080D+01 3.118665621D+00 7.148481890D-02-3.320378480D-04 + 1.075778781D-06-1.526614094D-09 0.000000000D+00 5.175140480D+04 1.632485780D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 + 8.354500150D+04-1.609236909D+03 1.610890477D+01-5.986168420D-04 2.956162891D-06 +-2.915956151D-09 9.117637580D-13 0.000000000D+00 5.876283350D+04-4.933678830D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 + 1.187003571D+05-2.289569522D+03 1.760708320D+01-6.187412980D-04 1.334746648D-07 +-1.507263121D-11 6.917375150D-16 0.000000000D+00 6.240733340D+04-5.965631780D+01 +C3Br4_M PerbromoAllene Br2C=C=CBr2 HF298=75.62 kcal REF=Burcat G3B3 calc + 3 T06/07 C 3.00BR 4.00 0.00 0.00 0.00 0 355.6481000 316394.080 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 +-8.759750370D+02 7.246349440D+00 5.525235150D+00 3.197491210D-02 9.677747690D-05 +-6.343622640D-07 9.356765380D-10 0.000000000D+00 3.490110380D+04 9.056744520D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 + 1.059691695D+05-2.081726539D+03 2.037056726D+01-2.908074209D-03 5.903056450D-06 +-5.036551620D-09 1.534103524D-12 0.000000000D+00 4.428235080D+04-7.121829580D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 + 3.133553844D+04-2.242466526D+03 2.060237619D+01-6.254511530D-04 1.363586448D-07 +-1.552587080D-11 7.171889710D-16 0.000000000D+00 4.491860260D+04-7.370723480D+01 +C3CL2_M Dichloroallene Biradical ClC*=C=CCl* HF298=124.253 kJ Burcat G3B3 calc + 3 T 1/08 C 3.00CL 2.00 0.00 0.00 0.00 0 106.9375000 519874.552 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 + 4.415813350D+03-2.887797006D+02 1.014495259D+01-4.076671230D-02 3.674487990D-04 +-1.203580747D-06 1.472478045D-09 0.000000000D+00 6.141588260D+04-1.680415305D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 + 6.386047370D+04-1.181234576D+03 1.214210690D+01 1.163202121D-03 7.028274870D-07 +-1.318136950D-09 4.522008810D-13 0.000000000D+00 6.579487980D+04-3.477321330D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 + 1.724259143D+05-2.207037994D+03 1.453255931D+01-5.850422860D-04 1.253587159D-07 +-1.408080838D-11 6.434682170D-16 0.000000000D+00 7.142990100D+04-5.054221150D+01 +C3CL2_M CycloDiChloroAllene -CLC=C=CCL- HF298=105.448+/-2 kcal Burcat G3B3 + 3 T 6/16 C 3.00CL 2.00 0.00 0.00 0.00 0 106.9375000 441194.432 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14979.423 + 3.038351048D+03-1.915104490D+02 8.371866460D+00-5.044825230D-02 4.791494980D-04 +-1.579756481D-06 1.911522070D-09 0.000000000D+00 5.190095330D+04-7.999887380D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14979.423 + 2.563641035D+04-5.509020080D+02 6.705091020D+00 1.459731366D-02-1.441673350D-05 + 6.838300840D-09-1.253198255D-12 0.000000000D+00 5.375451430D+04-7.286862050D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14979.423 +-8.963129980D+04-1.934451397D+03 1.442687103D+01-5.696501110D-04 1.262407663D-07 +-1.454906826D-11 6.782631300D-16 0.000000000D+00 5.967294810D+04-5.220192110D+01 +C3CL3_M 1,2,3-trichlorocyclopropen-1yl Radical HF298=95.228 kcal Burcat G3B3 + 3 T07/07 C 3.00CL 3.00 0.00 0.00 0.00 0 142.3902000 398433.952 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 + 9.024031780D+03-6.590984590D+02 2.092537581D+01-1.784501053D-01 1.250013033D-03 +-3.813795140D-06 4.496958810D-09 0.000000000D+00 4.778187610D+04-5.708891940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 + 8.716326620D+04-1.435583227D+03 1.182463962D+01 1.279059134D-02-1.496322620D-05 + 8.568316140D-09-1.989594219D-12 0.000000000D+00 5.241422560D+04-3.311801820D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 +-2.062315495D+05-1.810742341D+03 1.731759779D+01-5.200213100D-04 1.141533650D-07 +-1.305393381D-11 6.046835930D-16 0.000000000D+00 5.259619590D+04-6.344905570D+01 +C3CL3_M trichloallenyl Radical CCl2=C=CCl* HF298=74.401 kcal Burcat G3B3 calc + 3 T01/08 C 3.00CL 3.00 0.00 0.00 0.00 0 142.3902000 311295.876 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 +-2.795887790D+03 1.769331722D+02-2.836748397D-01 8.172600100D-02-2.293571497D-04 + 2.812001774D-07-1.072224297D-11 0.000000000D+00 3.435494150D+04 3.035620644D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 + 5.285518100D+04-1.135259666D+03 1.323541299D+01 6.317089080D-03-5.760130130D-06 + 2.732621542D-09-5.711842720D-13 0.000000000D+00 3.990445030D+04-3.578917550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 + 1.092226622D+05-2.386980672D+03 1.766393439D+01-6.367668220D-04 1.366582767D-07 +-1.536575246D-11 7.026585470D-16 0.000000000D+00 4.626283000D+04-6.282536910D+01 +CL2C_C_CCL(O )_Mtricloroallenoxy radical HF298=22.842 kcal Burcat G3B3 + 3 T 4/08 C 3.00CL 3.00O 1.00 0.00 0.00 0 158.3896000 95570.928 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 + 1.039972203D+03-7.905352350D+01 6.608270450D+00 6.276792970D-03 1.700121314D-04 +-5.817288290D-07 6.041591930D-10 0.000000000D+00 9.061260180D+03 4.438649530D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 + 1.142353691D+05-1.953032121D+03 1.630131759D+01 7.095279850D-03-5.342053510D-06 + 1.260548735D-09 1.066441406D-13 0.000000000D+00 1.787426611D+04-5.284277200D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 +-9.981777490D+04-2.620176942D+03 2.091099545D+01-7.563613570D-04 1.665043936D-07 +-1.909003675D-11 8.863219140D-16 0.000000000D+00 2.008970416D+04-7.990912200D+01 +C3CL4_M PerchloroAllene Cl2C=C=CCl2 HF298=32.290 kcal REF=Burcat G3B3 calc + 3 T05/07 C 3.00CL 4.00 0.00 0.00 0.00 0 177.8429000 135101.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 + 7.119478410D+02-1.528933274D+02 1.023848637D+01-5.988919460D-02 7.301015970D-04 +-2.687051204D-06 3.574195490D-09 0.000000000D+00 1.392203308D+04-1.196546055D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 + 1.320984774D+05-2.318502054D+03 1.860675858D+01 3.946726750D-03-4.647700220D-06 + 2.655609608D-09-6.537056310D-13 0.000000000D+00 2.421491426D+04-6.930374470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 +-8.714951330D+04-2.317748791D+03 2.063603891D+01-6.315181270D-04 1.363549923D-07 +-1.539837619D-11 7.063981190D-16 0.000000000D+00 2.319248955D+04-8.051743710D+01 +C3D4_M Propyne d4 CD3CCD HF0=42.935 kcal from HF0 of C3H4 + 3 T12/15 C 3.00D 4.00 0.00 0.00 0.00 0 44.0885080 173407.555 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14066.221 +-4.783159650D+03 2.969135932D+02-2.462812749D+00 5.172782570D-02-3.499031330D-05 +-3.705657110D-07 1.010147643D-09 0.000000000D+00 1.816764246D+04 3.370001890D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14066.221 + 7.129303070D+04-8.387595920D+02 5.307959930D+00 2.127804444D-02-1.833528518D-05 + 1.077268993D-08-3.142098237D-12 0.000000000D+00 2.348792324D+04-7.054145300D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14066.221 + 1.926822986D+06-1.072741580D+04 2.597543308D+01-2.526038394D-03 5.188753960D-07 +-5.633781050D-11 2.504847622D-15 0.000000000D+00 8.068005470D+04-1.415803556D+02 +C3D4_M Cyclopropene-D4 HF298=63.0 kcal Burcat 1982 + 3 T11/09 C 3.00D 4.00 0.00 0.00 0.00 0 44.0885080 263592.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 + 2.826749113D+03-1.947718872D+02 9.253415670D+00-6.841069560D-02 4.123482920D-04 +-8.132966860D-07 5.633366020D-10 0.000000000D+00 3.080664950D+04-1.462315458D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 + 1.602816425D+05-1.746550317D+03 6.240027020D+00 2.465692509D-02-2.516743152D-05 + 1.562961567D-08-4.411612060D-12 0.000000000D+00 3.942853780D+04-1.629455165D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 + 1.275307437D+06-9.191930130D+03 2.510743268D+01-2.248193196D-03 4.676046060D-07 +-5.126225900D-11 2.296401531D-15 0.000000000D+00 8.105200460D+04-1.353027572D+02 +C3D6_M Cyclopropane-D6 HF298=32.85 kJ Burcat 1982 + 3 T11/09 C 3.00D 6.00 0.00 0.00 0.00 0 48.1167120 32850.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 + 4.592244670D+03-3.036641971D+02 1.172395348D+01-9.270054430D-02 5.002973460D-04 +-8.486602170D-07 5.001335640D-10 0.000000000D+00 3.353872270D+03-2.558947209D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 + 2.044565199D+05-1.762763128D+03 9.952671940D-01 5.382923290D-02-6.463223520D-05 + 4.372108370D-08-1.252177405D-11 0.000000000D+00 1.248144087D+04 6.275336430D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 + 1.639437710D+06-1.265465968D+04 3.331977890D+01-3.030721230D-03 6.242557770D-07 +-6.783907420D-11 3.015621784D-15 0.000000000D+00 7.195055240D+04-1.914920670D+02 +C3D6O_M Acetone-D6 CD3-C(O)-CD3 HF298=-63.256+/-2 kcal Burcat G3B3 + 3 T 5/16 C 3.00D 6.00O 1.00 0.00 0.00 0 64.1161120 -264663.104 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17611.606 + 4.242915190D+03-3.021672072D+02 1.078999731D+01-3.288217490D-02 1.388002324D-04 +-6.494271580D-10-2.080001634D-10 0.000000000D+00-3.296915760D+04-2.148031562D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17611.606 + 1.800359300D+04 7.198659220D+02-6.854375390D+00 6.608746350D-02-6.699659900D-05 + 3.818139270D-08-9.569464170D-12 0.000000000D+00-3.624536870D+04 6.142643260D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17611.606 + 1.716942080D+06-1.351624720D+04 3.617146920D+01-3.432838740D-03 7.234902550D-07 +-8.014860460D-11 3.620341620D-15 0.000000000D+00 4.060486720D+04-2.031513826D+02 +C3F_M Radical CCCF HF298=135.028 kcal Burcat G3B3 calc. + 3 A 7/05 C 3.00F 1.00 0.00 0.00 0.00 0 55.0305032 564957.152 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 + 1.791016475D+03-4.209279420D+01 2.454613962D+00 5.053634200D-02-3.146540773D-04 + 1.073267526D-06-1.461433668D-09 0.000000000D+00 6.655500980D+04 1.149544997D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 +-2.122018208D+04 1.920507327D+02 4.050043500D+00 8.664274960D-03-3.666054160D-06 +-1.217528850D-09 1.007406196D-12 0.000000000D+00 6.522463890D+04 8.360405590D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 + 2.313018032D+05-2.423239023D+03 1.176057135D+01-6.962308990D-04 1.533531606D-07 +-1.760254246D-11 8.183643810D-16 0.000000000D+00 7.914086780D+04-4.008858890D+01 +C3F3_M PerfluoroPropargyl Radical Burcat G3B3 calc HF298=-32.127 HF0=-32.39 kcal + 3 A12/04 C 3.00F 3.00 0.00 0.00 0.00 0 93.0273096 -134419.368 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 + 3.420595310D+03-2.823783527D+02 1.214006552D+01-1.006262883D-01 8.986075100D-04 +-3.116344991D-06 4.044526420D-09 0.000000000D+00-1.736767344D+04-2.117938547D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 + 2.535452051D+04-6.510535760D+02 8.273675050D+00 1.463026079D-02-1.067047848D-05 + 2.684483273D-09 1.466614677D-13 0.000000000D+00-1.540052854D+04-1.382863382D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 + 1.139644601D+05-3.324791120D+03 1.841926878D+01-9.573784870D-04 2.109250765D-07 +-2.421117015D-11 1.125493399D-15 0.000000000D+00-2.115021780D+03-7.545512540D+01 +C3F3_M PerfluoroPropaynyl Radical CF3-CC* Burcat G3B3 calc HF298=-18.90 kcal + 3 A 3/05 C 3.00F 3.00 0.00 0.00 0.00 0 93.0273096 -79077.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 + 6.359947200D+03-5.025849340D+02 1.818452790D+01-1.724638812D-01 1.297045579D-03 +-4.223722370D-06 5.319730030D-09 0.000000000D+00-9.983816480D+03-4.692859120D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 + 2.965110170D+04-4.450020980D+02 5.045590590D+00 2.777723755D-02-3.329650480D-05 + 2.053947684D-08-5.201790450D-12 0.000000000D+00-9.358817970D+03 6.352811790D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 + 3.618252480D+04-3.032488095D+03 1.808259201D+01-7.869595910D-04 1.671113111D-07 +-1.862489337D-11 8.454694760D-16 0.000000000D+00 2.710990197D+03-7.462092380D+01 +C3F4_M PerfluoroAllene Burcat G3B3 calc HF298=-132.33 kcal HF0=-131.99 kcal + 3 A12/04 C 3.00F 4.00 0.00 0.00 0.00 0 112.0257128 -553685.456 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 + 8.784567960D+03-6.584794930D+02 2.173492394D+01-1.869150356D-01 1.244286987D-03 +-3.542095340D-06 3.883343080D-09 0.000000000D+00-6.680449200D+04-6.143501040D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 + 7.279458570D+04-1.041403158D+03 8.174257310D+00 2.548292919D-02-2.658870493D-05 + 1.398502054D-08-3.015449987D-12 0.000000000D+00-6.377612010D+04-1.569120465D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 +-1.629116600D+03-3.784001240D+03 2.170570185D+01-1.055594640D-03 2.299070736D-07 +-2.614676722D-11 1.206389078D-15 0.000000000D+00-5.120760690D+04-9.489747920D+01 +C3F6_M PerfluoroPropene CF2=CF-CF3 G3B3 calc HF298=-276.59 kcal HF0=-275.24 kcal + 3 A11/04 C 3.00F 6.00 0.00 0.00 0.00 0 150.0225192 -1157252.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 + 2.130204778D+03-1.372697511D+02 6.893360280D+00-6.986570580D-03 3.700981500D-04 +-1.337771821D-06 1.633863699D-09 0.000000000D+00-1.415359596D+05-5.541333050D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 +-6.123536000D+04 9.030968630D+02-2.841526028D+00 7.302376640D-02-8.954627430D-05 + 5.425371170D-08-1.320025175D-11 0.000000000D+00-1.462438890D+05 4.557172600D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 +-1.193839526D+06-1.287970165D+03 2.563169243D+01-7.882402540D-04 1.918404085D-07 +-2.331909351D-11 1.123712886D-15 0.000000000D+00-1.427920758D+05-1.101367192D+02 +C3F7_M CF3CF*CF3 Melius Molec 45 in MP2.97y HF298(G3MP2)=322.41 kcal + 3 T12/99 C 3.00F 7.00 0.00 0.00 0.00 0 169.0209224 -1347122.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 +-3.209927390D+01 8.641792320D+00 4.393520870D+00 3.031109129D-02 1.869997971D-04 +-8.565716690D-07 1.148864098D-09 0.000000000D+00-1.652265165D+05 1.303142302D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 +-9.268956920D+04 1.507751123D+03-6.431344130D+00 9.059490890D-02-1.117335566D-04 + 6.891773330D-08-1.712933959D-11 0.000000000D+00-1.721722141D+05 6.863865070D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 +-8.658710510D+05-3.007174452D+03 3.021153192D+01-8.767072530D-04 1.926929404D-07 +-2.202793366D-11 1.019273863D-15 0.000000000D+00-1.561643439D+05-1.351770640D+02 +C3F8_M PerfluoroPropane HF298=-1784.70+/-8.8 kJ REF=NIST CCCBDB Benchmark 2013 + 3 T10/13 C 3.00F 8.00 0.00 0.00 0.00 0 188.0193256 -1784700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27628.235 +-3.311752330D+03 2.282355837D+02-2.373128252D+00 1.073393562D-01-1.603480682D-04 +-3.814369600D-08 3.760222780D-10 0.000000000D+00-2.187071739D+05 3.704122730D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27628.235 +-1.554302187D+05 2.427874507D+03-1.235074283D+01 1.167436609D-01-1.480772691D-04 + 9.308992420D-08-2.346537303D-11 0.000000000D+00-2.293743629D+05 9.668607150D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27628.235 +-1.502787521D+06-1.757514195D+03 3.234891960D+01-1.109212532D-03 2.630200729D-07 +-3.125967175D-11 1.478719802D-15 0.000000000D+00-2.184431425D+05-1.480909144D+02 +C3H_M Radical CC-CH HF298=171.94 kcal Burcat G3B3 calc + 3 A 7/05 C 3.00H 1.00 0.00 0.00 0.00 0 37.0400400 719392.776 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 +-3.759807260D+03 2.371933767D+02-1.291060829D+00 4.379555470D-02-2.775884627D-05 +-3.962948530D-07 9.081247010D-10 0.000000000D+00 8.420418960D+04 2.784182496D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 +-7.996695870D+03-1.576691670D+02 6.013789640D+00 3.627872400D-03-2.349637630D-07 +-1.285382488D-09 5.558659370D-13 0.000000000D+00 8.544417940D+04-6.096137210D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 + 1.060461380D+06-4.270459160D+03 1.229408959D+01-6.623009490D-04 9.393153300D-08 +-4.148656840D-12-5.784616800D-17 0.000000000D+00 1.104688155D+05-4.921984460D+01 +C3HBr2 _M Rad. BrHC=C=CBr* 1,3-DiBromoAllenyl Radical HF298=100.39 kcal Burcat + 3 T02/08 C 3.00H 1.00BR 2.00 0.00 0.00 0 196.8480400 420031.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 + 3.536830100D+03-2.543327079D+02 1.080697608D+01-7.326725850D-02 6.764003020D-04 +-2.280641642D-06 2.840518446D-09 0.000000000D+00 4.921222400D+04-1.401913358D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 + 6.419600410D+04-1.228952083D+03 1.158356443D+01 7.712578930D-03-7.313184380D-06 + 4.259584550D-09-1.111965351D-12 0.000000000D+00 5.399558800D+04-2.972671784D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 + 1.014779715D+06-5.201521000D+03 1.893880486D+01-9.451534850D-04 1.757373204D-07 +-1.755287297D-11 7.276057440D-16 0.000000000D+00 7.771176990D+04-7.797138500D+01 +C3HBr2 _M Radical Br2C=C=CH* 1,1-DiBromoAllenyl Radical HF298=97.04 kcal + 3 T02/08 C 3.00H 1.00BR 2.00 0.00 0.00 0 196.8480400 406015.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 + 5.084300320D+03-3.511178180D+02 1.225061206D+01-8.547210070D-02 8.258161340D-04 +-2.995828012D-06 4.017807560D-09 0.000000000D+00 4.774360490D+04-2.106468561D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 + 8.565105570D+04-1.691248483D+03 1.528768712D+01 1.981933558D-04 1.871201863D-07 + 3.489943360D-10-2.580250310D-13 0.000000000D+00 5.418641820D+04-4.985369970D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 + 9.804773650D+05-4.507072820D+03 1.819961186D+01-6.001915770D-04 9.284286430D-08 +-7.542350220D-12 2.471884880D-16 0.000000000D+00 7.208844310D+04-7.143717330D+01 +C3HBr2O _M BrHC=C=CBrO* 1,3-DiBromoAllenoxy Rad HF298=46.64 kcal Burcat G3B3 + 3 T07/08 C 3.00H 1.00BR 2.00O 1.00 0.00 0 212.8474400 195141.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 +-4.183496260D+02-1.120316103D+01 6.563814050D+00-1.481995873D-02 3.502283520D-04 +-1.302407704D-06 1.673715555D-09 0.000000000D+00 2.092990024D+04 7.047583990D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 + 7.971426600D+04-1.395271865D+03 1.288931607D+01 1.125281489D-02-9.758902020D-06 + 4.577864720D-09-9.238258870D-13 0.000000000D+00 2.742159139D+04-3.321586780D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 + 8.956661620D+05-5.534397690D+03 2.226572111D+01-1.096633947D-03 2.124473620D-07 +-2.203818987D-11 9.453456920D-16 0.000000000D+00 5.126916930D+04-9.305104680D+01 +C3HBr2O _M Radical Br2C=C=CHO* 1,1-DiBromoAllenoxy Radical REF=Burcat G3B3 + 3 T03/08 C 3.00H 1.00BR 2.00O 1.00 0.00 0 212.8474400 239031.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 +-2.081341838D+02-1.161591272D+01 4.078613550D+00 4.681749650D-02-1.092529695D-04 + 1.276364465D-07 1.330061510D-11 0.000000000D+00 2.622665968D+04 1.273085304D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 +-1.009905123D+04 4.713187760D+00 6.116319240D+00 2.527570343D-02-2.475040355D-05 + 1.288254693D-08-2.818824491D-12 0.000000000D+00 2.593557609D+04 4.823216090D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 + 8.273263890D+05-5.660553820D+03 2.257085273D+01-1.268687226D-03 2.575540545D-07 +-2.776575295D-11 1.229294766D-15 0.000000000D+00 5.705252300D+04-9.644839280D+01 +C3HBr3_M TriBromoAllene HBrC=C=CBr2 Burcat G3B3 calc + 3 T06/07 C 3.00H 1.00BR 3.00 0.00 0.00 0 276.7520400 284135.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 + 1.777551388D+03-1.222091690D+02 6.939512170D+00 5.796387410D-03 1.606820547D-04 +-6.220542840D-07 7.793076780D-10 0.000000000D+00 3.199417700D+04 2.008920635D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 + 6.902965590D+04-1.196830971D+03 1.186340465D+01 1.667556368D-02-2.028294666D-05 + 1.337003291D-08-3.639710880D-12 0.000000000D+00 3.710027510D+04-2.854970324D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 + 8.458102800D+05-5.101565040D+03 2.188590664D+01-9.270945580D-04 1.718762696D-07 +-1.709646554D-11 7.052609250D-16 0.000000000D+00 5.942925500D+04-9.037151880D+01 +C3HCL2 _M Radical ClHC=C=CCl* DiChloroAllenyl Radical HF298=78.48 kcal Burcat + 3 T02/08 C 3.00H 1.00CL 2.00 0.00 0.00 0 107.9454400 328356.136 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 +-1.734269920D+03 5.755001630D+01 4.292904190D+00 3.194293440D-03 2.235298665D-04 +-9.980156780D-07 1.437372725D-09 0.000000000D+00 3.706312960D+04 1.183613174D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 + 3.830779710D+04-7.402416210D+02 8.974798510D+00 1.354400275D-02-1.432058773D-05 + 8.670013640D-09-2.250423623D-12 0.000000000D+00 4.067064970D+04-1.588004130D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 + 1.029109096D+06-5.321876990D+03 1.901821940D+01-9.736366150D-04 1.814575641D-07 +-1.815636355D-11 7.536182650D-16 0.000000000D+00 6.741345760D+04-7.974389060D+01 +C3HCL2 _M Radical Cl2C=C=CH* 1,1-DiChloroAllenyl Radical HF298=74.482 kcal + 3 T02/08 C 3.00H 1.00CL 2.00 0.00 0.00 0 107.9454400 311632.688 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 + 1.534635034D+03-6.524791350D+01 4.352571820D+00 3.916131040D-03 2.445496905D-04 +-1.061694952D-06 1.462079300D-09 0.000000000D+00 3.563959780D+04 9.076224240D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 + 8.962711130D+04-1.679500040D+03 1.395453343D+01 4.366586420D-03-5.718590860D-06 + 4.451819080D-09-1.387499547D-12 0.000000000D+00 4.303806410D+04-4.611051720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 + 9.327258510D+05-4.566363190D+03 1.823433861D+01-6.109226970D-04 9.463885170D-08 +-7.693960220D-12 2.521321974D-16 0.000000000D+00 6.093144100D+04-7.492921710D+01 +CLHC_C_CCL(O )_M1,3-dicloroallenoxy radical HF298=25.05 kcal Burcat G3B3 + 3 T 7/08 C 3.00H 1.00CL 2.00O 1.00 0.00 0 123.9448400 104792.464 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 + 3.130999964D+03-2.637025604D+02 1.301674148D+01-9.390959730D-02 7.759597690D-04 +-2.428502634D-06 2.880508971D-09 0.000000000D+00 1.100268816D+04-2.174883160D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 + 9.047935020D+04-1.397117453D+03 1.131228173D+01 1.603477687D-02-1.624582498D-05 + 8.911892650D-09-2.079673728D-12 0.000000000D+00 1.690869430D+04-2.878478257D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 + 8.304904370D+05-5.605768900D+03 2.232887779D+01-1.123557878D-03 2.185351923D-07 +-2.274002292D-11 9.777888260D-16 0.000000000D+00 4.061301880D+04-9.733917540D+01 +CL2C_C_CH(O )_M 1,1-dicloroallenoxy radical HF298=36.23 kcal Burcat G3B3 + 3 T 3/08 C 3.00H 1.00CL 2.00O 1.00 0.00 0 123.9448400 151577.952 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 + 1.620303877D+03-1.526070743D+02 8.498756570D+00-2.716049831D-02 3.822025500D-04 +-1.420044644D-06 1.938984561D-09 0.000000000D+00 1.630378448D+04-5.843207510D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 + 3.862081280D+03-1.079279498D+02 5.045129810D+00 2.941345014D-02-3.109118947D-05 + 1.746771344D-08-4.110611350D-12 0.000000000D+00 1.628898536D+04 6.601577830D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 + 7.529895360D+05-5.659569760D+03 2.255793693D+01-1.259582847D-03 2.548297536D-07 +-2.738598404D-11 1.209099207D-15 0.000000000D+00 4.631394290D+04-9.974591800D+01 +C3HCL3_M TriChloroAllene HClC=C=CCl2 HF298=35.58 kcal REF=Burcat G3B3 calc + 3 T05/07 C 3.00H 1.00CL 3.00 0.00 0.00 0 143.3981400 148870.904 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 + 6.878046850D+02-6.750376260D+01 5.663603430D+00 4.866229720D-03 1.635068179D-04 +-5.761966230D-07 6.748412030D-10 0.000000000D+00 1.576596557D+04 5.017514480D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 + 7.847899670D+04-1.188234228D+03 9.659688250D+00 2.342181286D-02-2.970347519D-05 + 1.986661259D-08-5.423226010D-12 0.000000000D+00 2.124291767D+04-2.195058052D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 + 7.705841670D+05-5.239007140D+03 2.197936788D+01-9.608332740D-04 1.786073373D-07 +-1.779662510D-11 7.348867780D-16 0.000000000D+00 4.371403020D+04-9.604288180D+01 +CF3CHFCF3_M MELIUS Molec 48 in MP2.97y HF298(CBS-4)=374.47 kcal + 3 T12/99 C 3.00H 1.00F 7.00 0.00 0.00 0 170.0288624 -1564816.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 +-1.128401047D+03 1.070136559D+02 6.141693160D-01 7.910789350D-02-1.243096100D-04 + 1.102068219D-07-3.653663810D-13 0.000000000D+00-1.916362533D+05 2.581048163D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 +-1.661680469D+05 2.765832248D+03-1.473016441D+01 1.140529546D-01-1.389340054D-04 + 8.596830610D-08-2.155059484D-11 0.000000000D+00-2.041287011D+05 1.117173147D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 +-9.268076300D+04-6.443414210D+03 3.517541420D+01-1.511748262D-03 3.108954389D-07 +-3.381205300D-11 1.505926580D-15 0.000000000D+00-1.617880777D+05-1.729691122D+02 +C3HN_M Cyano-Acetylene HCC-CN Burcat G3B3 calc. HF298=88.053 kcal + 3 A 2/05 C 3.00H 1.00N 1.00 0.00 0.00 0 51.0467800 368413.752 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 + 2.937389551D+02 3.506911300D+01 1.262065637D+00 3.591227570D-02-1.583680848D-04 + 7.254716590D-07-1.277955096D-09 0.000000000D+00 4.269771270D+04 1.517037217D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 + 1.790375913D+05-2.774379850D+03 1.741345965D+01-1.257670664D-02 1.519433093D-05 +-7.549862690D-09 1.248968939D-12 0.000000000D+00 5.596479150D+04-7.454819530D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 + 1.580169162D+06-6.500524190D+03 1.690821764D+01-1.010038617D-03 1.721322862D-07 +-1.570147037D-11 5.931071320D-16 0.000000000D+00 8.120065870D+04-8.033854750D+01 +C3H2_M CycloPropenyldiene (HC-CH)C HF298=496.14+/-0.47 kJ Ruscic ATcT F 2015 + 3 T 6/16 C 3.00H 2.00 0.00 0.00 0.00 0 38.0479800 496140.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10644.428 +-5.335026630D+02 4.477102670D+01 2.501129432D+00 2.534169162D-02-2.235627902D-04 + 9.307844940D-07-1.220565281D-09 0.000000000D+00 5.825677460D+04 1.095705958D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10644.428 +-7.475493470D+04 1.984159872D+03-1.384831679D+01 6.554079660D-02-8.546902360D-05 + 5.789309030D-08-1.581692661D-11 0.000000000D+00 4.997987960D+04 9.739490550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10644.428 + 1.311644462D+06-6.773031980D+03 1.655256869D+01-1.040799983D-03 1.733811978D-07 +-1.528960361D-11 5.520775140D-16 0.000000000D+00 9.751486110D+04-8.156214600D+01 +C3H2-_M anion CycloPropenyldiene (HC-CH)C HF298=537.6+/-2.2 kJ Ruscic ATcT F + 2 T 6/16 C 3.00H 2.00E 1.00 0.00 0.00 0 38.0485286 537600.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11151.601 + 2.159015766D+05-1.999614166D+03 7.654823870D+00 1.125366991D-02-1.254687699D-05 + 8.063022520D-09-2.186672709D-12 0.000000000D+00 7.408865530D+04-2.243526309D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11151.601 + 1.384416817D+06-6.863780230D+03 1.705562954D+01-1.357797104D-03 2.615880408D-07 +-2.695055932D-11 1.147540707D-15 0.000000000D+00 1.030780080D+05-8.329669940D+01 +C3H2_M Propadienylidene HF298=555.64+/-0.43 kJ Ruscic ATcT F 2015 + 3 T 6/16 C 3.00H 2.00 0.00 0.00 0.00 0 38.0479800 555640.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12298.456 +-1.448853063D+03 6.852857270D+01 3.355293300D+00-1.342997476D-02 2.613345053D-04 +-1.059632125D-06 1.556268582D-09 0.000000000D+00 6.509126070D+04 9.849651040D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12298.456 +-2.338521157D+04 5.653424150D+02-2.220384346D+00 3.490718470D-02-4.480195710D-05 + 3.056474510D-08-8.438270110D-12 0.000000000D+00 6.297812020D+04 3.577521390D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12298.456 + 1.458964998D+06-6.475492270D+03 1.643394368D+01-1.023469697D-03 1.746189582D-07 +-1.588686191D-11 5.966543380D-16 0.000000000D+00 1.033730252D+05-7.785778490D+01 +C3H2+_M Propargylenide trans HCCCH+ HF298=1419.6+/-1.2 kJ Ruscic ATcT F 2015 + 3 T 6/16 C 3.00H 2.00E -1.00 0.00 0.00 0 38.0474314 1419600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13780.286 +-4.724692440D+03 3.120326012D+02-3.420146870D+00 6.949897440D-02-1.422555218D-04 +-9.924181360D-08 5.933355790D-10 0.000000000D+00 1.680555463D+05 3.775983290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13780.286 + 6.698801920D+03-3.607194870D+02 6.650935010D+00 8.217840930D-03-7.773268990D-06 + 5.236494230D-09-1.538593851D-12 0.000000000D+00 1.705261854D+05-9.294999400D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13780.286 + 1.983967603D+06-7.206407380D+03 1.644866690D+01-9.111991310D-04 1.341729534D-07 +-1.010760427D-11 2.933498699D-16 0.000000000D+00 2.129266381D+05-7.629292250D+01 +C3H2-_M Propargylenide trans HCCCH- HF298=432.36+/-0.86 kJ Ruscic ATcT F 2015 + 3 T 6/16 C 3.00H 2.00E 1.00 0.00 0.00 0 38.0485286 432360.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12874.907 +-6.933747570D+02 4.607091820D+00 5.494487740D+00-4.857587340D-02 5.432111300D-04 +-1.998673024D-06 2.692541695D-09 0.000000000D+00 5.038662810D+04 1.605279111D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12874.907 + 6.432398730D+04-1.047533251D+03 8.264974900D+00 7.516904790D-03-8.988936520D-06 + 7.066556210D-09-2.264001771D-12 0.000000000D+00 5.545304060D+04-2.196689670D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12874.907 + 1.684166581D+06-6.775258940D+03 1.662528864D+01-1.095083638D-03 1.901787033D-07 +-1.768445694D-11 6.814903740D-16 0.000000000D+00 9.084270940D+04-7.881802890D+01 +C3H2_M cis Propynylidene HCCCH cis HF298=599.6+/-1.5 kJ Ruscic ATcT F 2015 + 3 T 6/16 C 3.00H 2.00 0.00 0.00 0.00 0 38.0479800 599600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13036.797 +-5.447514680D+03 3.493877460D+02-4.131359540D+00 7.842292990D-02-2.483064903D-04 + 3.289484080D-07 3.055023544D-11 0.000000000D+00 6.938965140D+04 3.896658890D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13036.797 +-6.624657620D+03 1.086499646D+02 2.152134965D+00 2.148774802D-02-2.628846828D-05 + 1.806739649D-08-5.083168020D-12 0.000000000D+00 7.007586040D+04 1.224618296D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13036.797 + 1.783708346D+06-7.018672120D+03 1.650837910D+01-9.775951300D-04 1.541936224D-07 +-1.277308830D-11 4.277331520D-16 0.000000000D+00 1.126655203D+05-7.915555740D+01 +C3H2BR2_M 1,2 DibromoAllene HBrC=C=CBrH Burcat G3B3 calc. + 3 T06/07 C 3.00H 2.00BR 2.00 0.00 0.00 0 197.8559800 250119.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 + 2.631958660D+03-1.567988717D+02 7.151406290D+00-7.851668800D-03 1.353981825D-04 +-2.867216027D-07 1.715692630D-10 0.000000000D+00 2.849113846D+04-1.747148952D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 + 3.548555700D+04-3.038081337D+02 3.174294260D+00 3.681802800D-02-4.727071180D-05 + 3.234068030D-08-8.970403770D-12 0.000000000D+00 2.970738333D+04 1.294129811D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 + 1.657804349D+06-7.961520870D+03 2.316361851D+01-1.224776598D-03 2.062710350D-07 +-1.851769116D-11 6.856858760D-16 0.000000000D+00 7.372930640D+04-1.091386752D+02 +C3H2CL _M ClHC=C=CH* ChloroAllenyl Radical HF298=78.433 kcal Burcat G3B3 CALC + 3 T05/07 C 3.00H 2.00CL 1.00 0.00 0.00 73.5006800 328163.672 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 + 1.351083549D+03-9.718531180D+01 6.881074060D+00-5.101626940D-02 5.756842590D-04 +-2.065024749D-06 2.703310762D-09 0.000000000D+00 3.797377680D+04-1.243080347D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 + 6.623882660D+04-1.128236444D+03 8.908173260D+00 1.362972808D-02-1.709861791D-05 + 1.237185133D-08-3.623199760D-12 0.000000000D+00 4.298575140D+04-2.185794676D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 + 1.845130564D+06-7.468417100D+03 1.955527224D+01-9.317783340D-04 1.354343190D-07 +-9.982489530D-12 2.781907096D-16 0.000000000D+00 8.182079250D+04-9.169034700D+01 +C3H2CL2_M HClC=C=CClH 1,2 Dichloroallene HF298=38.585 kcal Burcat G3B3 + 3 T05/07 C 3.00H 2.00CL 2.00 0.00 0.00 0 108.9533800 161439.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 + 2.049349460D+03-1.141722579D+02 5.560154530D+00 1.252624504D-02-3.652462410D-05 + 3.456109740D-07-6.746687780D-10 0.000000000D+00 1.781523773D+04 2.200289256D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 + 2.720356817D+04-4.053054880D+01 5.321049780D-01 4.352388860D-02-5.575043100D-05 + 3.781992770D-08-1.040785750D-11 0.000000000D+00 1.806836125D+04 2.426318698D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 + 1.622920513D+06-8.134397710D+03 2.329332824D+01-1.275838086D-03 2.173053285D-07 +-1.975427035D-11 7.417810980D-16 0.000000000D+00 6.393546040D+04-1.134348458D+02 +C3HCL2OH_M ClHC=C=CCLOH 1,3-DiChloroAllene-1-ol Burcat G3B3 calc + 3 T05/07 C 3.00H 2.00CL 2.00O 1.00 0.00 0 124.9527800 -4953.856 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 + 4.443758270D+03-2.640328918D+02 8.514708250D+00-9.253435630D-03 1.792987317D-04 +-4.764781280D-07 4.232750370D-10 0.000000000D+00-2.046988139D+03-8.511343720D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 + 8.750835100D+03-8.690502300D+01 3.391323230D+00 4.004714540D-02-4.816149450D-05 + 3.083545658D-08-8.066889090D-12 0.000000000D+00-2.494025982D+03 1.308224276D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 + 1.668659994D+06-8.166118320D+03 2.531750472D+01-9.828981410D-04 1.400124980D-07 +-1.004026889D-11 2.669309203D-16 0.000000000D+00 4.356139240D+04-1.204833786D+02 +C3H2F3_M CF3-CH=CH* Radical Burcat G3B3 calc HF298=-90.080 kcal + 3 A10/04 C 3.00H 2.00F 3.00 0.00 0.00 0 95.0431896 -376894.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 + 8.631818300D+02-7.716526700D+01 6.332642530D+00-2.817025687D-02 3.786899150D-04 +-1.174123246D-06 1.391322805D-09 0.000000000D+00-4.719591440D+04 1.750004464D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 + 4.676745000D+04-2.247301983D+02-9.803873070D-01 6.059522790D-02-8.251558710D-05 + 5.709019040D-08-1.576255475D-11 0.000000000D+00-4.566980150D+04 2.908334754D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 + 9.372963500D+05-6.535012900D+03 2.439446351D+01-5.848392840D-04 3.577943500D-08 + 1.445940747D-12-2.066763842D-16 0.000000000D+00-1.237160688D+04-1.170715520D+02 +C3H2F3_M CF3-C*=CH2 Radical Burcat G3B3 calc HF298=-89.613 kcal + 3 A10/04 C 3.00H 2.00F 3.00 0.00 0.00 0 95.0431896 -374940.792 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 + 3.444278050D+03-2.446157322D+02 1.022044479D+01-7.116503570D-02 6.649855190D-04 +-2.164426590D-06 2.722573373D-09 0.000000000D+00-4.644188010D+04-1.443770437D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 + 1.403222438D+04 1.547213720D+02-1.844956403D+00 5.978697000D-02-7.875093480D-05 + 5.338264490D-08-1.455153083D-11 0.000000000D+00-4.743936540D+04 3.548267510D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 + 1.067385727D+06-7.075479160D+03 2.500069068D+01-9.275585280D-04 1.379837084D-07 +-1.259147011D-11 5.155049840D-16 0.000000000D+00-8.787845190D+03-1.212335392D+02 +C3H2F4_M 2,3,3,3-tetraFluoro-1-propene HF298=-194.374+/-2 kcal REF=Burcat G3B3 + 3 T 1/10 C 3.00H 2.00F 4.00 0.00 0.00 0 114.0415928 -813260.816 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 + 3.485995150D+02-1.526456018D+01 4.100686360D+00 1.050351374D-02 1.462377009D-04 +-4.242144230D-07 4.236089460D-10 0.000000000D+00-1.000633099D+05 9.301362220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 + 1.015805648D+04 3.346200060D+02-4.005592810D+00 7.347502070D-02-9.583290740D-05 + 6.395999420D-08-1.717385807D-11 0.000000000D+00-1.010277744D+05 4.524466840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 + 1.501860332D+06-9.067055970D+03 2.977267642D+01-1.680566034D-03 2.603802980D-07 +-2.049112327D-11 6.307746560D-16 0.000000000D+00-5.026294350D+04-1.526010249D+02 +C3H2N_M Cyano-Ethylene Radical CH=CHCN Burcat B3G3 calc. HF298=105.84 kcal + 3 A12/04 C 3.00H 2.00N 1.00 0.00 0.00 0 52.0547200 442855.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 + 2.432210974D+02-2.989158254D+01 5.816917720D+00-2.627580509D-02 2.283761596D-04 +-6.000862780D-07 6.397664050D-10 0.000000000D+00 5.173957880D+04 1.217677277D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 + 5.427763760D+04-4.316065810D+02 2.290433084D+00 2.732465128D-02-3.391924270D-05 + 2.372228741D-08-6.823899020D-12 0.000000000D+00 5.426276500D+04 1.168993068D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 + 2.021101796D+06-8.873126020D+03 2.030207069D+01-1.467790444D-03 2.579772252D-07 +-2.427903679D-11 9.469285870D-16 0.000000000D+00 1.041053887D+05-1.022750190D+02 +C3H2N4O4_M Cy 1,3-Imidazole-2,4-dinitro HF298=28.9+/-3 kcal Catoire C&F 151 2007 + 3 T 7/14 C 3.00H 2.00N 4.00O 4.00 0.00 0 158.0725400 120917.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25532.913 + 2.420531647D+03-1.657055567D+02 7.822381710D+00 1.290737944D-02 1.954708456D-05 + 5.599167180D-07-1.522334982D-09 0.000000000D+00 1.200646111D+04-3.256682060D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25532.913 +-8.054711800D+04 1.658503624D+03-1.032282578D+01 1.025138052D-01-1.118785609D-04 + 6.256675840D-08-1.427675119D-11 0.000000000D+00 4.216189310D+03 8.639660720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25532.913 + 1.765823261D+06-1.399197601D+04 4.565845450D+01-3.985642410D-03 8.177035430D-07 +-8.783709950D-11 3.856406220D-15 0.000000000D+00 8.668279240D+04-2.475696430D+02 +C3H3,1-propynl_MCH3CC* HF298=528.35+/-1. kJ ATcT C 2011 + 2 T 7/11 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 528350.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.000 +-6.505859350D+04 1.350858921D+03-5.825433930D+00 3.756610480D-02-3.734903340D-05 + 2.117676603D-08-5.139113250D-12 0.000000000D+00 5.598839060D+04 5.781477550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.000 + 4.550654870D+06-1.640574172D+04 2.712605991D+01-4.474600380D-03 1.037712415D-06 +-1.250211369D-10 6.026582050D-15 0.000000000D+00 1.628320515D+05-1.565931809D+02 +C3H3-_M Propynyl anion CH3CC*- HF298=251.585/-0.71kJ ATcT C 2011 + 2 T 9/11 C 3.00H 3.00E 1.00 0.00 0.00 0 39.0564686 251585.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12240.047 +-3.273491880D+04 9.081040750D+02-3.076599490D+00 2.819166390D-02-2.216584727D-05 + 1.025371220D-08-2.199798803D-12 0.000000000D+00 2.481561011D+04 4.330664780D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12240.047 + 2.749654184D+06-1.217906825D+04 2.339496255D+01-2.535701947D-03 4.986781520D-07 +-5.228446300D-11 2.259462753D-15 0.000000000D+00 1.014743495D+05-1.289684816D+02 +C3H3_M Propargyl radical CH2*-CCH HF298=-351.506+/-0.5 kJ ATcT C 2011 + 3 T 7/11 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 351506.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13619.885 +-1.806451904D+03 7.775616630D+01 3.758518640D+00-3.176648720D-02 4.936547780D-04 +-1.951818978D-06 2.752505198D-09 0.000000000D+00 4.033196400D+04 9.097997030D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13619.885 + 6.326989780D+04-9.959016780D+02 7.487944140D+00 1.385758206D-02-1.688278802D-05 + 1.308877150D-08-4.131190300D-12 0.000000000D+00 4.543945440D+04-1.826767968D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13619.885 + 2.611348381D+06-1.011185570D+04 2.131950193D+01-1.575470401D-03 2.675066509D-07 +-2.425186264D-11 9.085839020D-16 0.000000000D+00 1.015783520D+05-1.114587226D+02 +C3H3+_M Propargyl radical cation *CH2-CCH+ HF298=1194.25+/-0.47 kJ Ruscic ATcT D + 2 T 7/14 C 3.00H 3.00E -1.00 0.00 0.00 0 39.0553714 1194250.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13240.964 + 1.681484357D+05-1.977832565D+03 1.137026309D+01 2.366978956D-03 6.306099530D-07 + 5.074946610D-11-3.386924500D-13 0.000000000D+00 1.519665462D+05-4.117134770D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13240.964 + 2.852790506D+06-1.105759522D+04 2.204794474D+01-1.879029600D-03 3.373717070D-07 +-3.256355360D-11 1.306330391D-15 0.000000000D+00 2.088678639D+05-1.183322021D+02 +C3H3_M Allenyl Radical CH2=C=CH* HF298=83.276 kcal Burcat G3B3 + 3 T06/09 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 348426.784 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 + 3.781915460D+03-2.636987949D+02 1.120042964D+01-9.583285710D-02 6.195682740D-04 +-1.657956539D-06 1.763024801D-09 0.000000000D+00 4.131766650D+04-2.200706353D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 + 4.030019900D+04-1.250768907D+02-9.489937750D-01 3.688021250D-02-4.787005190D-05 + 3.386934680D-08-9.682171880D-12 0.000000000D+00 4.175797680D+04 2.651772532D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 + 2.524380238D+06-1.030967630D+04 2.119427795D+01-1.458584341D-03 2.318882846D-07 +-1.937631152D-11 6.555276840D-16 0.000000000D+00 1.021225391D+05-1.122217753D+02 +C3H3+_M propenyl/allenyl cation Radical [CH2=C=CH]+ Burges JACS 106,(1984),521 + 2 T04/09 C 3.00H 3.00E -1.00 0.00 0.00 0 39.0553714 1201644.800 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12893.642 +-6.973011250D+04 1.515108200D+03-8.900695800D+00 5.633820740D-02-6.971195370D-05 + 4.595213500D-08-1.238926725D-11 0.000000000D+00 1.363381003D+05 7.010624020D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12893.642 + 1.654159559D+06-8.312654760D+03 2.059155509D+01-1.432572564D-03 2.570256774D-07 +-2.469228632D-11 9.829870370D-16 0.000000000D+00 1.910360741D+05-1.075704929D+02 +C3H3-_M CH2=C=CH*- HF298=255.995/-0.73kJ ATcT C 2011 + 2 T12/11 C 3.00H 3.00E 1.00 0.00 0.00 0 39.0564686 255995.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.594 + 2.057801294D+05-2.264964714D+03 1.114871643D+01 3.925321920D-03-1.276534803D-06 + 1.075455285D-09-5.558161590D-13 0.000000000D+00 4.089494900D+04-4.076608090D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.594 + 2.690129565D+06-1.094194826D+04 2.214168031D+01-1.958378737D-03 3.606863800D-07 +-3.567586750D-11 1.464679074D-15 0.000000000D+00 9.488725000D+04-1.188414471D+02 +C3H3_M CycloPropenyl Radical *CH(CH=CH) HF298=116.65+/-2. kcal REF=Burcat G3B3 + 3 T01/09 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 488063.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 + 1.107049537D+03-6.554921810D+01 5.386333830D+00-1.122842661D-02 1.692272467D-06 + 3.443490970D-07-6.274074290D-10 0.000000000D+00 5.757510640D+04-1.410229518D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 +-4.224199350D+04 1.636288158D+03-1.368969261D+01 7.321282360D-02-9.843143400D-05 + 6.860293430D-08-1.913670744D-11 0.000000000D+00 5.080623260D+04 9.323417540D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 + 2.150008275D+06-9.527567900D+03 2.055887436D+01-1.186013222D-03 1.680883605D-07 +-1.170567874D-11 2.858362047D-16 0.000000000D+00 1.135262738D+05-1.102279008D+02 +C3H3_M cycloPropenyl Radical CH2(CH=C*) HF298=523.964+/-85 kJ ATcT C 2011 + 3 T10/11 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 523964.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11234.505 + 1.440645474D+03-8.615404020D+01 5.860473170D+00-1.604769165D-02 1.915318283D-05 + 3.673480610D-07-7.949178820D-10 0.000000000D+00 6.195841860D+04-9.749480690D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11234.505 +-1.232805776D+04 9.836753990D+02-8.677979120D+00 5.644977050D-02-7.274345780D-05 + 4.986780950D-08-1.383170650D-11 0.000000000D+00 5.800108070D+04 6.910404450D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11234.505 + 2.377175193D+06-1.027947300D+04 2.117864775D+01-1.452296790D-03 2.302334336D-07 +-1.914546300D-11 6.428273690D-16 0.000000000D+00 1.226687687D+05-1.126205048D+02 +C3H3CL_M 1 Chloro 1 propyne ClCC-CH3 Burcat G3B3 calc HF298=184.7 kJ + 3 A01/05 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 184711.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 +-2.522680074D+03 2.315212639D+02-4.052868050D+00 1.192878316D-01-5.808186370D-04 + 1.527307757D-06-1.600329457D-09 0.000000000D+00 1.965954791D+04 3.789743180D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 +-1.237491347D+05 1.851461016D+03-6.195397030D+00 4.511621050D-02-4.700706330D-05 + 2.809693650D-08-7.179815650D-12 0.000000000D+00 1.145662415D+04 6.335232680D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 + 3.039513930D+06-1.280380648D+04 2.627258125D+01-2.343769901D-03 4.357184570D-07 +-4.345108910D-11 1.796758821D-15 0.000000000D+00 9.690141440D+04-1.426788419D+02 +C3H3CL_M CH2CL-CCH 1-propyne-3-Chloro HF298=43.27+/-2. kcal REF=Burcat G3B3 + 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 181041.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 + 1.554488649D+03-8.255588600D+01 5.388373160D+00-1.170116965D-02 1.762311004D-04 +-4.697233920D-07 4.692433060D-10 0.000000000D+00 2.031575614D+04 2.945739473D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 + 1.286831053D+04 1.110527769D+02-6.529356580D-01 4.149765090D-02-5.191377040D-05 + 3.568134730D-08-9.998718390D-12 0.000000000D+00 1.992770638D+04 2.883106112D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 + 2.728292268D+06-1.133267898D+04 2.471724255D+01-1.612708980D-03 2.584574683D-07 +-2.186245410D-11 7.529515760D-16 0.000000000D+00 8.741379610D+04-1.300804931D+02 +C3H3CL_M Cy 3Chloro-Cyclopropene HF298=57.413+/-2. kcal REF=Burcat G3B3 + 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 240215.992 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 +-3.643006930D+03 2.255982403D+02-9.787655280D-01 4.394927080D-02-1.170219956D-04 + 2.244333770D-07-2.886734263D-11 0.000000000D+00 2.654739511D+04 2.959486306D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 +-6.891616400D+04 1.830091084D+03-1.391885462D+01 8.053265830D-02-1.061871393D-04 + 7.256443100D-08-1.990883185D-11 0.000000000D+00 1.960754838D+04 9.823013740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 + 2.144344591D+06-1.000670259D+04 2.379034871D+01-1.251111058D-03 1.789337499D-07 +-1.269941200D-11 3.244229000D-16 0.000000000D+00 8.547625810D+04-1.251701537D+02 +C3H3CL_M Chloro-Allene CHCL=C=CH2 HF298=41.9+/-2 kcal REF=Burcat G3B3 + 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 175309.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 + 8.527798820D+02-3.107933737D+01 3.950526390D+00 7.534036480D-03 3.698899720D-05 +-4.416187290D-08 1.335456532D-11 0.000000000D+00 1.951008891D+04 8.553753320D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 +-1.535110108D+04 7.060182870D+02-4.938805090D+00 5.296582100D-02-6.683355000D-05 + 4.546176310D-08-1.258525960D-11 0.000000000D+00 1.663559379D+04 5.189666590D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 + 2.559342208D+06-1.116012592D+04 2.479130561D+01-1.686475814D-03 2.804894340D-07 +-2.480065926D-11 9.017593760D-16 0.000000000D+00 8.525780730D+04-1.309395361D+02 +C3H3F2_M Fluoro-Allyl RAD CF2*-CH=CH2 HF298=-53.642+/-2 kcal Burcat G3B3 + 3 T08/10 C 3.00H 3.00F 2.00 0.00 0.00 0 77.0527264 -224440.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 + 1.925408177D+03-8.646229440D+01 5.004157810D+00-8.214496980D-03 2.768770665D-04 +-9.632889020D-07 1.213835557D-09 0.000000000D+00-2.873148967D+04 6.274454280D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 +-3.259009290D+04 7.540606460D+02-4.664328020D+00 6.387794120D-02-7.924078710D-05 + 5.159258790D-08-1.370616365D-11 0.000000000D+00-3.224331840D+04 5.176086710D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 + 2.250782328D+06-1.164547682D+04 3.084744355D+01-3.495983470D-03 6.943643870D-07 +-7.363204370D-11 3.222963200D-15 0.000000000D+00 3.739784240D+04-1.636025361D+02 +C3H3F3_M CF3-CH=CH2 {HF298=-614.2+/-6.7 kJ EXPER Kolesov.} Burcat G3B3 calc. + 3 A10/04 C 3.00H 3.00F 3.00 0.00 0.00 0 96.0511296 -631131.296 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 +-1.567636381D+03 6.790541260D+01 3.471933670D+00-5.473733880D-04 2.475878348D-04 +-9.180167030D-07 1.278837372D-09 0.000000000D+00-7.827584360D+04 1.364188641D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 +-7.008599760D+04 1.694105709D+03-1.238354628D+01 8.985694810D-02-1.155167810D-04 + 7.698613810D-08-2.070318556D-11 0.000000000D+00-8.521810270D+04 9.197147650D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 + 2.406997165D+06-1.196352493D+04 3.118806492D+01-2.061158676D-03 3.172996260D-07 +-2.484436303D-11 7.593320850D-16 0.000000000D+00-9.509410770D+03-1.669342321D+02 +C3H3I_M Propargyl Iodide HCC-CH2I R. Sivaramakrishnan private communication + 3 A08/05 C 3.00H 3.00I 1.00 0.00 0.00 0 165.9603900 269072.289 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 + 4.138595090D+02-1.898985394D+01 4.012855840D+00 4.143701100D-03 1.100672651D-04 +-3.430498410D-07 4.032340790D-10 0.000000000D+00 3.061133020D+04 1.056606190D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 + 4.538506690D+04-3.858912990D+02 2.193965662D+00 3.649756350D-02-4.731658590D-05 + 3.376345730D-08-9.770675260D-12 0.000000000D+00 3.279224460D+04 1.476802317D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 + 2.503783666D+06-1.075200500D+04 2.472051730D+01-1.713282808D-03 2.941495893D-07 +-2.696540219D-11 1.021731924D-15 0.000000000D+00 9.405911250D+04-1.267507687D+02 +C3H3I_M 1 Iodo 1 Allene CH2=C=CHI R. Sivaramakrrishnan private communication + 3 A08/05 C 3.00H 3.00I 1.00 0.00 0.00 0 165.9603900 264117.250 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 + 4.016073920D+03-2.782427986D+02 1.107171858D+01-8.412710340D-02 6.198884140D-04 +-1.831721328D-06 2.183949168D-09 0.000000000D+00 3.092781552D+04-1.776473489D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 + 3.727626360D+04-8.235320530D+01-9.350536230D-01 4.517742750D-02-5.843381700D-05 + 4.086404140D-08-1.160108009D-11 0.000000000D+00 3.107183541D+04 3.083635268D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 + 2.319095707D+06-1.058539920D+04 2.479135848D+01-1.786135295D-03 3.163088630D-07 +-2.996258794D-11 1.175269816D-15 0.000000000D+00 9.198117020D+04-1.279182719D+02 +C3H3N_M CyanoEthylene (Acrilonitrile) CH2=CHCN Burcat B3G3 calc. HF298=43.986 kcal + 3 A12/04 C 3.00H 3.00N 1.00 0.00 0.00 0 53.0626600 184037.424 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 +-9.836943450D+02 5.548697930D+01 3.514536420D+00 3.489844470D-03 4.345298030D-05 +-8.799418110D-08 1.332949430D-10 0.000000000D+00 2.034441247D+04 9.383768610D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 +-6.141067990D+04 1.496759589D+03-9.333045730D+00 5.746756960D-02-6.836191360D-05 + 4.469700270D-08-1.207068306D-11 0.000000000D+00 1.415031975D+04 7.505041790D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 + 2.935627353D+06-1.261355154D+04 2.521076683D+01-2.015574396D-03 3.479209240D-07 +-3.213999960D-11 1.229663624D-15 0.000000000D+00 9.568031840D+04-1.391616150D+02 +C3H3N_M cy(-CH=CH-CH=N-) azete HF298=110.1495+/-2. kcal Burcat G3B3 + 3 T12/14 C 3.00H 3.00N 1.00 0.00 0.00 0 53.0626600 460865.508 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11944.688 + 2.050861792D+03-1.389779052D+02 7.630939580D+00-4.465793330D-02 2.419415198D-04 +-3.540791170D-07 1.286765873D-10 0.000000000D+00 5.444192300D+04-6.977405040D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11944.688 +-4.821522920D+04 1.675911860D+03-1.426053005D+01 7.840035880D-02-9.976946610D-05 + 6.655934330D-08-1.798190219D-11 0.000000000D+00 4.724421870D+04 9.861619350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11944.688 + 2.229168867D+06-1.085460747D+04 2.455217798D+01-1.588090665D-03 2.582793940D-07 +-2.220737900D-11 7.796424680D-16 0.000000000D+00 1.169671500D+05-1.332115661D+02 +C3H3ON_M (Cy) Oxazole HF298=-3.697+/-2. kcal Burcat G3B3 + 3 T03/12 C 3.00H 3.00O 1.00N 1.00 0.00 0 69.0620600 -15468.248 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11795.228 + 9.410996540D+02-4.706976130D+01 4.621719180D+00 4.135453320D-03-1.558741407D-04 + 1.099328501D-06-1.785393221D-09 0.000000000D+00-3.107398948D+03 5.502242620D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11795.228 +-1.777300291D+05 4.162649730D+03-3.178920160D+01 1.309569806D-01-1.664693505D-04 + 1.091007824D-07-2.887682863D-11 0.000000000D+00-2.124750294D+04 1.940196643D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11795.228 + 1.920048089D+06-1.129847340D+04 2.761099118D+01-1.546123131D-03 2.395419431D-07 +-1.930199730D-11 6.192845940D-16 0.000000000D+00 6.043818990D+04-1.524119080D+02 +C3H3ON_M (Cy) Isoxazole HF298=19.407+/-2 kcal Burcat G3B3 + 3 T03/12 C 3.00H 3.00O 1.00N 1.00 0.00 0 69.0620600 81198.888 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11871.991 + 1.010738064D+03-5.320279030D+01 4.830902280D+00 6.650751120D-04-1.272720766D-04 + 9.919635990D-07-1.615001212D-09 0.000000000D+00 8.527919960D+03 4.743919630D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11871.991 +-1.528723387D+05 3.839864880D+03-3.045760400D+01 1.294437491D-01-1.664784441D-04 + 1.101901499D-07-2.940599986D-11 0.000000000D+00-8.030294100D+03 1.860009755D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11871.991 + 1.867934062D+06-1.109163108D+04 2.749570857D+01-1.506815570D-03 2.314683068D-07 +-1.839803294D-11 5.773250940D-16 0.000000000D+00 7.075645290D+04-1.512672713D+02 +C3H3NS_M (Cy) Thiazole HF298=36.208 kcal Burcat G3B3 + 3 T03/12 C 3.00H 3.00S 1.00N 1.00 0.00 0 85.1286600 151494.272 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12734.165 + 3.191308230D+03-2.136532700D+02 9.505381490D+00-6.664274410D-02 3.531450870D-04 +-4.748830740D-07 2.582806124D-11 0.000000000D+00 1.738264382D+04-1.263153258D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12734.165 +-4.059721460D+04 1.809271990D+03-1.784224352D+01 9.944359120D-02-1.294489913D-04 + 8.673407180D-08-2.337776119D-11 0.000000000D+00 9.658819320D+03 1.167887848D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12734.165 + 1.927166487D+06-1.072059686D+04 2.732993928D+01-1.468850781D-03 2.273878970D-07 +-1.828912014D-11 5.848662450D-16 0.000000000D+00 7.725085020D+04-1.476484669D+02 +C3H3NS_M (Cy) IsoThiazole HF298=38.177 kcal Burcat G3B3 + 3 T03/12 C 3.00H 3.00S 1.00N 1.00 0.00 0 85.1286600 159732.568 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12687.128 + 3.057702397D+03-2.037193509D+02 9.213025830D+00-6.240260230D-02 3.230227020D-04 +-3.877122070D-07-5.463507890D-11 0.000000000D+00 1.834804484D+04-1.151538631D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12687.128 +-3.990730720D+04 1.853586916D+03-1.842069714D+01 1.015590213D-01-1.328980128D-04 + 8.942673680D-08-2.419182703D-11 0.000000000D+00 1.050345502D+04 1.196878585D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12687.128 + 1.891119077D+06-1.066888916D+04 2.733233423D+01-1.477890808D-03 2.303013387D-07 +-1.867815359D-11 6.042260930D-16 0.000000000D+00 7.784886910D+04-1.476800628D+02 +C3H3N3_M 1,3,5 TriAzine cy HF298=224.593 kJ REF=Burcat G3B3 + 3 T05/12 C 3.00H 3.00N 3.00 0.00 0.00 0 81.0761400 224592.936 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13269.307 +-4.716787000D+03 3.017816004D+02-3.157456945D+00 7.594057700D-02-3.663152660D-04 + 1.145698871D-06-1.275842270D-09 0.000000000D+00 2.441788249D+04 3.753905010D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13269.307 +-3.084015158D+05 5.736160170D+03-3.750576010D+01 1.418048621D-01-1.680252791D-04 + 1.037757571D-07-2.618167906D-11 0.000000000D+00-5.332109020D+02 2.280430356D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13269.307 + 2.110478250D+06-1.330051218D+04 3.247249160D+01-2.384287880D-03 4.391116500D-07 +-4.340118980D-11 1.779604655D-15 0.000000000D+00 1.000659669D+05-1.851593582D+02 +C3H3O_M CH2=CH*CO Acrolein Radical Janoschek Rossi Int. J. Chem Kin 36 (2004) + 3 A10/04 C 3.00H 3.00O 1.00 0.00 0.00 0 55.0553200 88530.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 + 1.342613784D+03-1.377860523D+02 8.987736010D+00-5.049258970D-02 3.354890900D-04 +-9.050116360D-07 1.044863708D-09 0.000000000D+00 9.338267740D+03-9.410934400D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 +-1.008747515D+05 2.065883271D+03-1.146269555D+01 6.096893110D-02-6.954683320D-05 + 4.327888530D-08-1.118149982D-11 0.000000000D+00-2.193361539D+02 9.238462950D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 + 2.697779680D+06-1.202152415D+04 2.505341299D+01-2.048200253D-03 3.769424030D-07 +-3.821349860D-11 1.599166904D-15 0.000000000D+00 8.016886810D+04-1.328492905D+02 +C3H3O_M *CH2-CH=CO HF298=93.56 kJ Janoschek Rossi Int J Chem Kinet 36 (2004) + 3 A10/04 C 3.00H 3.00O 1.00 0.00 0.00 0 55.0553200 93560.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 + 1.314872711D+03-8.493703540D+01 5.529673940D+00-2.920240100D-03 9.144077910D-05 +-2.154494154D-07 1.919935735D-10 0.000000000D+00 9.750630100D+03 1.882733222D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 +-3.250706770D+04 7.610411060D+02-3.034976057D+00 4.313574130D-02-5.112022050D-05 + 3.373197670D-08-9.193696630D-12 0.000000000D+00 6.184436180D+03 4.412409840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 + 2.820609579D+06-1.161646796D+04 2.454040011D+01-1.768220756D-03 2.965972714D-07 +-2.653955519D-11 9.801565570D-16 0.000000000D+00 7.887671570D+04-1.291610799D+02 +C3H4_M cycloPropene ATcT C 2011 HF298=283.93+/-0.57 kJ + 3 T 7/11 C 3.00H 4.00 0.00 0.00 0.00 0 40.0638600 283930.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11373.663 + 9.284997000D+02-5.543713650D+01 5.181391210D+00-9.513529030D-03-2.705160414D-06 + 3.349096590D-07-5.376230990D-10 0.000000000D+00 3.296873060D+04 6.841533910D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11373.663 +-7.594103480D+04 2.325951863D+03-1.881257780D+01 8.943394460D-02-1.169685590D-04 + 8.059460490D-08-2.242058643D-11 0.000000000D+00 2.316032806D+04 1.217257576D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11373.663 + 2.818863823D+06-1.283972107D+04 2.580542526D+01-2.020180845D-03 3.420952120D-07 +-3.078488305D-11 1.139592986D-15 0.000000000D+00 1.084934007D+05-1.461342623D+02 +C3H4CL_M 3-Chloro-1-Propen-1yl *CH=CH-CH2Cl Burcat G3B3 calc HF298=59.812 kcal + 3 A 1/05 C 3.00H 4.00CL 1.00 0.00 0.00 0 75.5165600 250253.408 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 +-2.618259956D+03 1.608453925D+02-1.400325972D-01 6.210367090D-02-2.997387683D-04 + 9.585406900D-07-1.093161501D-09 0.000000000D+00 2.772932081D+04 2.637181718D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 +-9.975913360D+04 2.347190022D+03-1.623648443D+01 9.045721440D-02-1.191641839D-04 + 8.187092790D-08-2.258866062D-11 0.000000000D+00 1.811250724D+04 1.140007462D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 + 2.789950021D+06-1.215356822D+04 2.709534089D+01-1.252997358D-03 1.080285009D-07 +-1.424396522D-13-3.671145210D-16 0.000000000D+00 9.988589100D+04-1.446634136D+02 +CLC3H4_M 1-Chloro-1-Propen-5yl CHCl=CH-CH2* Burcat G3B3 calc HF298=32.850 kcal + 3 A 2/05 C 3.00H 4.00CL 1.00 0.00 0.00 0 75.5165600 137444.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 + 2.818206483D+03-1.618912385D+02 6.686755800D+00-4.599851140D-03 1.805400497D-05 + 2.409706825D-07-5.426235160D-10 0.000000000D+00 1.529115503D+04-2.632337673D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 +-1.173764459D+05 2.452042641D+03-1.553339030D+01 8.337851030D-02-1.046163117D-04 + 6.949944420D-08-1.871520400D-11 0.000000000D+00 3.887371700D+03 1.117697119D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 + 3.140851844D+06-1.338052456D+04 2.816948456D+01-1.848165878D-03 2.889018936D-07 +-2.360764535D-11 7.744568940D-16 0.000000000D+00 9.409272560D+04-1.530530803D+02 +C3H4N_M 2-Propionitrile Radical CH3-CH*-CN Burcat G3B3 calc HF298=222.71 kJ + 3 A01/05 C 3.00H 4.00N 1.00 0.00 0.00 0 54.0706000 222705.952 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 + 9.327479530D+02-2.315163205D+00 2.303195371D+00 3.543540000D-02-1.242870979D-04 + 4.305329730D-07-5.930675230D-10 0.000000000D+00 2.506406335D+04 1.401530101D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 +-6.877064710D+04 1.298944364D+03-6.377328030D+00 5.319248820D-02-6.004251140D-05 + 3.843318170D-08-1.031260549D-11 0.000000000D+00 1.915024804D+04 6.161866220D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 + 3.626307760D+06-1.514022041D+04 2.979084491D+01-2.570565202D-03 4.593026620D-07 +-4.402182290D-11 1.750795738D-15 0.000000000D+00 1.155055657D+05-1.670545591D+02 +1,3-C3H4N2_M Imidogen Glyoxaline 1,3 Diazole HF298=32.030+/-2 kcal Burcat G3B3 + 3 T08/10 C 3.00H 4.00N 2.00 0.00 0.00 0 68.0773400 134013.520 + 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 + 3.103767082D+00 3.996909790D-02-6.279691300D-04 4.072636940D-06-8.351743110D-09 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.464197974D+04 1.090149910D+01 + 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 + 1.046260773D+00 1.285358855D-02 5.602455690D-05-9.048589460D-08 3.940899740D-11 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.490002342D+04 2.129124869D+01 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 + 9.390500240D+00 1.350773880D-02-4.766090640D-06 7.605537680D-10-4.519313870D-14 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.157148403D+04-2.715947718D+01 +1,2-C3H4N2_M cy Pyrazole HF298=43.136+/-2. kcal Burcat G3B3 + 3 T12/14 C 3.00H 4.00N 2.00 0.00 0.00 0 68.0773400 180481.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12349.570 + 1.698814665D+03-1.105903276D+02 6.702814730D+00-2.909529164D-02 1.040785476D-04 + 2.275810101D-07-6.720898850D-10 0.000000000D+00 2.058466589D+04-2.355364184D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12349.570 +-2.034966599D+05 4.537933860D+03-3.427546470D+01 1.408671191D-01-1.773506967D-04 + 1.155204901D-07-3.039167065D-11 0.000000000D+00 4.799732630D+02 2.071164944D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12349.570 + 2.711806236D+06-1.386075001D+04 3.112019292D+01-1.428675321D-03 1.696025230D-07 +-7.947292110D-12-1.468268060D-17 0.000000000D+00 9.987146650D+04-1.771145272D+02 +C3H4O_M CH2=CH-CHO Acrolein Propenal HF298=-68.065+/-8 kJ Burcat G3B3 + 3 T11/10 C 3.00H 4.00O 1.00 0.00 0.00 0 56.0632600 -68065.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 + 3.632209740D+03-2.766780226D+02 1.161827105D+01-6.378194670D-02 3.971925450D-04 +-1.047384078D-06 1.222877896D-09 0.000000000D+00-9.236012010D+03-2.186168902D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 +-1.489626390D+05 2.950465486D+03-1.708162364D+01 8.211600430D-02-9.464071400D-05 + 5.938675740D-08-1.548345291D-11 0.000000000D+00-2.332729468D+04 1.226287740D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 + 3.076440013D+06-1.459772605D+04 3.089919018D+01-2.754928703D-03 5.287937090D-07 +-5.572249730D-11 2.427324612D-15 0.000000000D+00 7.561164800D+04-1.715175671D+02 +C3H4O_M Methyl Ketene CH3-C=C=O HF298=-15.832+/-2 kcal Burcat G3B3 + 3 T11/14 C 3.00H 4.00O 1.00 0.00 0.00 0 56.0632600 -66241.088 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14858.251 + 5.128366600D+03-3.006516863D+02 9.802841250D+00-4.181069630D-02 2.663625315D-04 +-5.950102390D-07 5.052752590D-10 0.000000000D+00-8.719609760D+03-1.868352442D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14858.251 +-1.209046175D+05 2.155450724D+03-1.097498264D+01 6.171953940D-02-6.654809590D-05 + 4.043447430D-08-1.037680319D-11 0.000000000D+00-1.961143915D+04 8.657298750D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14858.251 + 3.776310260D+06-1.608478813D+04 3.096248309D+01-2.833883448D-03 5.171643930D-07 +-5.066865380D-11 2.060581769D-15 0.000000000D+00 8.631455390D+04-1.774912698D+02 +C3H4O2_M Acrylic Acid CH2=CH-C(O)-OH Burcat G3B3 calc HF298=-326.051 kJ + 3 A01/05 C 3.00H 4.00O 2.00 0.00 0.00 0 72.0626600 -326050.752 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 + 4.336761950D+03-3.040849404D+02 1.194423940D+01-9.957129370D-02 7.417088960D-04 +-2.158414616D-06 2.520619815D-09 0.000000000D+00-4.006963630D+04-2.048987021D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 +-5.496579280D+04 1.466672610D+03-1.138054240D+01 7.897860630D-02-9.437186760D-05 + 5.964717580D-08-1.543385710D-11 0.000000000D+00-4.714959470D+04 8.731595740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 + 2.182326154D+06-1.164023993D+04 2.949704226D+01-1.339778071D-03 1.614518970D-07 +-9.792861820D-12 2.123752855D-16 0.000000000D+00 2.522497078D+04-1.579657969D+02 +C3H4S_M 1-propyne-3-thyol HCC-CH2SH HF298=57.041+/-2. kcal Burcat G3B3 + 3 T11/13 C 3.00H 4.00S 1.00 0.00 0.00 0 72.1298600 238659.544 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16266.803 + 2.975903941D+03-1.488801958D+02 5.878363930D+00 4.103369400D-04 8.771009530D-05 +-1.602743717D-07 8.924459360D-11 0.000000000D+00 2.729467302D+04-9.209099070D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16266.803 + 3.237324780D+04-1.152074574D+02 4.194115300D-01 4.492665890D-02-5.709167390D-05 + 4.047046550D-08-1.169116197D-11 0.000000000D+00 2.777701493D+04 2.203600862D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16266.803 + 3.320372470D+06-1.378168043D+04 2.920428562D+01-2.117602682D-03 3.562466650D-07 +-3.193626010D-11 1.180493484D-15 0.000000000D+00 1.088447468D+05-1.599273144D+02 +C3H5_M Allyl Symetric CH2CHCH2 HF298=168.6+/-1.5 kJ Tabor et al JPC A 116,7668 + 3 T 5/14 C 3.00H 5.00 0.00 0.00 0.00 0 41.0718000 168600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12532.987 + 2.158277101D+03-1.706030326D+02 9.321396200D+00-8.115532310D-02 5.973518090D-04 +-1.766711392D-06 2.154570129D-09 0.000000000D+00 1.929414532D+04-1.361460670D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12532.987 +-1.043166766D+05 2.374366795D+03-1.733334046D+01 8.702847490D-02-1.099592353D-04 + 7.418845120D-08-2.027687598D-11 0.000000000D+00 8.533977140D+03 1.154748935D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12532.987 + 4.014176320D+06-1.627441950D+04 3.009082143D+01-2.232769444D-03 3.469037690D-07 +-2.809780283D-11 9.097082770D-16 0.000000000D+00 1.164100495D+05-1.749315729D+02 +C3H5_M Allyl radical CH3-CH=CH* Burcat G3B3 calc HF298=63.464 kcal + 3 A12/04 C 3.00H 5.00 0.00 0.00 0.00 0 41.0718000 265533.376 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 + 1.111117158D+03-5.358900310D+01 4.571211840D+00 1.723382511D-03 4.583143540D-05 +-5.336964460D-08 4.096103400D-12 0.000000000D+00 3.050384182D+04 4.322737240D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 +-1.208717941D+05 2.217752429D+03-1.220459386D+01 6.367106630D-02-7.120871220D-05 + 4.491153190D-08-1.184698425D-11 0.000000000D+00 2.024966192D+04 9.273376100D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 + 4.326553430D+06-1.734308805D+04 3.081507467D+01-2.829729117D-03 4.949951080D-07 +-4.642376200D-11 1.806268495D-15 0.000000000D+00 1.350178104D+05-1.790999799D+02 +C3H5_M Cyclopropyl radical Melius H4 + 3 T02/03 C 3.00H 5.00 0.00 0.00 0.00 0 41.0718000 279909.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 + 8.867169560D+02-4.552900610D+01 4.680270990D+00 1.016449052D-03-1.058963195D-04 + 7.753551560D-07-1.159803040D-09 0.000000000D+00 3.244307270D+04 3.299513120D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 +-1.256800195D+05 3.367716180D+03-2.686423241D+01 1.162656674D-01-1.521784174D-04 + 1.046955302D-07-2.907608176D-11 0.000000000D+00 1.804901532D+04 1.651283782D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 + 3.347798250D+06-1.550616473D+04 3.038354516D+01-2.542141770D-03 4.405949150D-07 +-4.067916870D-11 1.549538416D-15 0.000000000D+00 1.235502931D+05-1.773214363D+02 +C3H5CL_M 3 Chloro-1-Propene CH2=CH-CH2Cl Burcat G3B3 calc HF298=88.3 cal + 3 A 1/05 C 3.00H 5.00CL 1.00 0.00 0.00 0 76.5245000 369.447 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 +-1.747559967D+03 9.777780650D+01 1.629857546D+00 3.881063890D-02-1.432726322D-04 + 4.188176980D-07-3.417982410D-10 0.000000000D+00-2.122498087D+03 1.986531210D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 +-1.957505622D+05 3.897445650D+03-2.539724968D+01 1.137220326D-01-1.439650175D-04 + 9.619620360D-08-2.602843388D-11 0.000000000D+00-1.920647996D+04 1.654023904D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 + 3.787031940D+06-1.616713919D+04 3.235776560D+01-1.971217135D-03 2.345202413D-07 +-1.180441306D-11 7.299049170D-17 0.000000000D+00 9.424894210D+04-1.824726249D+02 +C3H5CL_M 1Chloro-1-propen CHCl=CH-CH3 Burcat G3B3 calc HF298=-1.936 kcal + 3 A 1/05 C 3.00H 5.00CL 1.00 0.00 0.00 0 76.5245000 -8100.224 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 +-3.220053450D+03 3.039079448D+02-6.615933240D+00 1.602191055D-01-9.133665690D-04 + 2.822028949D-06-3.418451060D-09 0.000000000D+00-3.771572200D+03 4.928840780D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 +-2.036163201D+05 3.452679730D+03-1.831205442D+01 8.482921780D-02-9.602402100D-05 + 5.973077600D-08-1.543235912D-11 0.000000000D+00-1.890217784D+04 1.292331229D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 + 4.285664890D+06-1.793202896D+04 3.416360640D+01-2.947792154D-03 5.181063230D-07 +-4.884454530D-11 1.910911356D-15 0.000000000D+00 1.043976238D+05-1.968220491D+02 +C3H5N_M Propionitryle C2H5CN Burcat G3B3 calc HF298=12.7 kcal + 3 A 1/05 C 3.00H 5.00N 1.00 0.00 0.00 0 55.0785400 53191.192 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 +-1.260344871D+03 1.478078628D+02-1.699600438D+00 8.738732180D-02-4.588445720D-04 + 1.439819286D-06-1.738258277D-09 0.000000000D+00 4.197796850D+03 2.951263861D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 +-1.513229096D+05 2.728076040D+03-1.523491043D+01 7.639692860D-02-8.616921000D-05 + 5.464305730D-08-1.450376419D-11 0.000000000D+00-7.846776570D+03 1.100014383D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 + 4.663801140D+06-1.931374390D+04 3.513315610D+01-3.314800740D-03 5.955397670D-07 +-5.739300930D-11 2.295000466D-15 0.000000000D+00 1.205679611D+05-2.066267740D+02 +C3H5NO2_M NitroCycloPropane Burcat G3B3 calc HF298=5.027 kcal + 3 A 2/05 C 3.00H 5.00N 1.00O 2.00 0.00 0 87.0773400 21032.968 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 +-4.233818540D+03 2.763051052D+02-3.025189034D+00 1.010162257D-01-5.675177370D-04 + 1.998473297D-06-2.472171729D-09 0.000000000D+00-4.119233590D+02 3.792762980D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 +-2.232346495D+05 5.036331130D+03-3.801976170D+01 1.694124310D-01-2.197970992D-04 + 1.471590821D-07-3.972768680D-11 0.000000000D+00-2.143847141D+04 2.277328081D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 + 2.959612743D+06-1.653412317D+04 4.021014620D+01-3.357555180D-03 6.201841540D-07 +-6.064498320D-11 2.442166401D-15 0.000000000D+00 9.428935890D+04-2.309372271D+02 +C3H5NO4_M Glycidyl nitrate CH2(-O-)CHCH2ONO2 HF298=-37.541+/-2. kcal G3B3 + 3 T04/13 C 3.00H 5.00N 1.00O 4.00 0.00 0 119.0761400 -157071.544 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23299.928 +-6.129063320D+03 3.554976750D+02-1.938259347D+00 9.516991550D-02-3.322811710D-04 + 8.315380110D-07-7.459652590D-10 0.000000000D+00-2.294093441D+04 4.151065980D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23299.928 +-2.789959893D+05 5.124399610D+03-3.095420955D+01 1.465386881D-01-1.733256310D-04 + 1.080099405D-07-2.761393096D-11 0.000000000D+00-4.497705510D+04 2.038692481D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23299.928 + 3.620019360D+06-1.948970807D+04 4.721223350D+01-4.673279770D-03 9.231054600D-07 +-9.622953140D-11 4.119704240D-15 0.000000000D+00 8.980975370D+04-2.655315346D+02 +C3H5O_M CH3CH2*CO PROPANAL Radical Janoschek Rossi HF298=-32.83kJ + 3 A10/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 -32830.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 + 5.244969100D+03-3.432976010D+02 1.080125586D+01-1.043387371D-02-1.704248259D-04 + 1.234065610D-06-2.094660683D-09 0.000000000D+00-4.690811890D+03-2.099197549D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 +-2.143174758D+05 4.019422380D+03-2.235114606D+01 8.963105260D-02-9.835976600D-05 + 5.970506970D-08-1.518580298D-11 0.000000000D+00-2.413003296D+04 1.545745924D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 + 4.437456650D+06-1.897641825D+04 3.457311660D+01-3.341883720D-03 6.094791350D-07 +-5.966194730D-11 2.423787278D-15 0.000000000D+00 1.078473753D+05-1.997014027D+02 +C3H5O_M CH3-C(O)-CH2 Acetone Radical HF298=-33.34 kJ Janoschek Rossi Int JCK + 3 A10/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 -33340.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 + 7.610186690D+03-5.507162560D+02 1.774771769D+01-1.266548629D-01 7.265940990D-04 +-1.880659631D-06 2.021473414D-09 0.000000000D+00-4.161183020D+03-4.783543910D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 +-1.665010450D+05 3.143100924D+03-1.777306814D+01 8.339585780D-02-9.509163380D-05 + 5.943416850D-08-1.539190736D-11 0.000000000D+00-2.015412832D+04 1.267223860D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 + 4.278527040D+06-1.778853212D+04 3.345224480D+01-2.839352290D-03 4.908502240D-07 +-4.546700540D-11 1.746139576D-15 0.000000000D+00 1.007041407D+05-1.914165591D+02 +C3H5O_M *CH2C2H3O Propylene Oxide Radical Burcat G3B3 calc HF298=24.873 kcal + 3 A11/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 104068.632 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 + 1.728522773D+03-1.348082738D+02 7.394172590D+00-3.172724570D-02 2.776735166D-04 +-8.588695720D-07 1.212559030D-09 0.000000000D+00 1.117995973D+04-4.955479830D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 +-2.198512429D+05 4.260849680D+03-2.747124186D+01 1.167516735D-01-1.454901909D-04 + 9.595623800D-08-2.570546474D-11 0.000000000D+00-8.388270310D+03 1.756976877D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 + 3.877830460D+06-1.677266101D+04 3.305150610D+01-2.436626646D-03 3.945351370D-07 +-3.374914200D-11 1.177589668D-15 0.000000000D+00 1.103030843D+05-1.895473749D+02 +C3H5O2_M Propionic acid Radical C2H5COO* HF298=-50.950+/-2 kcal REF=Burcat G3B3 + 3 T11/07 C 3.00H 5.00O 2.00 0.00 0.00 0 73.0706000 -213174.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 + 7.229615950D+03-4.570225940D+02 1.424283277D+01-5.652481340D-02 1.837426387D-04 + 8.040385470D-08-6.695919200D-10 0.000000000D+00-2.622326645D+04-3.275329400D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 +-2.705799837D+05 4.902408290D+03-2.797881846D+01 1.123093213D-01-1.264963303D-04 + 7.692061910D-08-1.938285213D-11 0.000000000D+00-5.015354880D+04 1.864621058D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 + 4.265700740D+06-1.913291098D+04 3.760182580D+01-3.207611760D-03 5.202122450D-07 +-4.507046500D-11 1.621950612D-15 0.000000000D+00 8.561633790D+04-2.155023418D+02 +C3H5O2_M Methyl acetate ester C3 Radical HF298=-52.973+/-2 kcal Burcat G3B3 + 3 T10/07 C 3.00H 5.00O 2.00 0.00 0.00 0 73.0706000 -221639.032 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 +-2.531289199D+03 1.446848542D+02 6.014424600D-01 4.791311370D-02-1.224186516D-04 + 3.173262740D-07-3.406511390D-10 0.000000000D+00-2.918616353D+04 2.418397599D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 +-2.255964362D+05 3.860965340D+03-2.211819291D+01 1.025872722D-01-1.164641900D-04 + 7.042886420D-08-1.750692835D-11 0.000000000D+00-4.647887960D+04 1.498281172D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 + 3.612571240D+06-1.665752904D+04 3.585020910D+01-2.664098150D-03 4.624630390D-07 +-4.308885440D-11 1.666819677D-15 0.000000000D+00 6.889402730D+04-2.033012822D+02 +C3H6N2O4_M 1,3-DiNItroPropane HF298=-33.7 kcal NIST.94 + 3 T10/15 C 3.00H 6.00N 2.00O 4.00 0.00 0 134.0908200 -141000.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25692.239 + 6.931231550D+03-4.055459320D+02 1.292797517D+01 1.780870968D-03-1.824885666D-04 + 1.541945269D-06-2.847069333D-09 0.000000000D+00-1.867716402D+04-2.595642181D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25692.239 +-3.793779310D+05 6.889984440D+03-4.110588640D+01 1.752102712D-01-1.972097556D-04 + 1.179787903D-07-2.917051104D-11 0.000000000D+00-5.149606320D+04 2.602595408D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25692.239 + 5.239081970D+06-2.677276524D+04 5.895061710D+01-6.328152600D-03 1.249543357D-06 +-1.304026924D-10 5.592960790D-15 0.000000000D+00 1.349081197D+05-3.473753400D+02 +C3H6(NO2)2_M 1,1 dinitropropan HF298=-25.0 kcal NIST 94 + 3 T10/15 C 3.00H 6.00N 2.00O 4.00 0.00 0 134.0908200 -104600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26397.531 +-3.164282650D+03 2.871594480D+02-5.255567980D+00 1.732943610D-01-7.757519810D-04 + 2.128451447D-06-2.348816578D-09 0.000000000D+00-1.661590223D+04 4.815456610D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26397.531 +-3.694477720D+05 5.986531390D+03-3.194537590D+01 1.509126311D-01-1.672184983D-04 + 9.919943570D-08-2.440519170D-11 0.000000000D+00-4.381862230D+04 2.102712055D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26397.531 + 5.364842660D+06-2.615575792D+04 5.802099570D+01-6.162997150D-03 1.213991454D-06 +-1.263998890D-10 5.409792520D-15 0.000000000D+00 1.363233546D+05-3.406042720D+02 +C3H6N2O4_M DiMethyl-Dinitro-Methane (CH3)2C(NO2)2 HF298=-19 kcal Keshavarz + 3 T 9/14 C 3.00H 6.00N 2.00O 4.00 0.00 0 134.0908200 -79496.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27032.427 +-3.711083070D+03 2.082288929D+02-1.511741915D+00 1.399000535D-01-6.852084690D-04 + 2.193398791D-06-2.738496399D-09 0.000000000D+00-1.352515770D+04 3.230605310D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27032.427 +-2.534830146D+05 4.544661440D+03-2.579669401D+01 1.418166557D-01-1.636608292D-04 + 1.010883658D-07-2.578075852D-11 0.000000000D+00-3.365863820D+04 1.732155851D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27032.427 + 5.238715730D+06-2.512467611D+04 5.658272180D+01-5.743477200D-03 1.114117022D-06 +-1.143086886D-10 4.825542390D-15 0.000000000D+00 1.334013040D+05-3.303040090D+02 +C3H6N5O4_M RDX Radical Cy -NO2 REF=MOPAC 2000 HF298=239.6 kJ + 3 T 3/13 C 3.00H 6.00N 5.00O 4.00 0.00 0 176.1110400 239617.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31956.131 + 3.027735917D+03-2.376178038D+02 1.188480343D+01-2.169045576D-02 3.675515430D-04 +-9.114415370D-07 1.017003133D-09 0.000000000D+00 2.569149287D+04-1.646562209D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31956.131 +-1.636051344D+05 3.980880260D+03-2.941571334D+01 1.847879176D-01-2.244499756D-04 + 1.443726756D-07-3.817150340D-11 0.000000000D+00 7.861799060D+03 1.895181236D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31956.131 + 4.403288970D+06-2.639110349D+04 6.836902960D+01-6.641683660D-03 1.336546629D-06 +-1.415431448D-10 6.141247680D-15 0.000000000D+00 1.733918336D+05-3.968801520D+02 +C3H6N5O4_M RDX Linear Radical *CHN(NO2)-CH2-N(NO2)-CH2-NH* HF298=288.11 kJ MOPAC + 3 T 3/13 C 3.00H 6.00N 5.00O 4.00 0.00 0 176.1110400 288110.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35334.071 + 5.799919420D+03-5.096354280D+02 1.943294072D+01-8.733237510D-02 8.328896720D-04 +-2.635785826D-06 3.383815600D-09 0.000000000D+00 3.193431880D+04-4.702384130D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35334.071 +-2.731294210D+05 5.043376080D+03-2.876803759D+01 1.733453534D-01-2.004144725D-04 + 1.229140404D-07-3.107476414D-11 0.000000000D+00 7.415246660D+03 1.951786403D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35334.071 + 5.099931220D+06-2.706850697D+04 6.786574630D+01-6.219026780D-03 1.214358224D-06 +-1.254693847D-10 5.333437840D-15 0.000000000D+00 1.850919909D+05-3.897761330D+02 +C3H5OH_M 2-Propen-1-ol CH2=CH-CH2OH HF298=-29.552+/-2. kcal REF=Elke Goos G3B3 + 3 T06/10 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -123645.568 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 +-1.965153372D+03 1.329121711D+02 5.927885020D-01 3.384277700D-02 3.159213711D-06 +-2.978398693D-07 7.887940320D-10 0.000000000D+00-1.711433418D+04 2.460270013D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 +-2.384256563D+05 4.382474780D+03-2.758409901D+01 1.178759527D-01-1.412317455D-04 + 9.092803950D-08-2.405159403D-11 0.000000000D+00-3.657589660D+04 1.775544572D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 + 4.107469670D+06-1.887157955D+04 3.762667210D+01-3.319784490D-03 5.943819040D-07 +-5.902665690D-11 2.469627933D-15 0.000000000D+00 9.445099090D+04-2.193885184D+02 +C3H6O_M 1-Propen-1-ol CH3CH=CHOH HF298=-34.886+/-2. kcal Burcat G3B3 + 3 T12/14 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -145963.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16434.371 +-4.128138010D+03 3.567482120D+02-7.936181640D+00 1.792270496D-01-1.021254440D-03 + 3.105064951D-06-3.667477550D-09 0.000000000D+00-2.059615606D+04 5.364258320D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16434.371 +-3.011188343D+05 5.094744810D+03-2.837193439D+01 1.135844805D-01-1.297390377D-04 + 8.050097230D-08-2.063584836D-11 0.000000000D+00-4.318546400D+04 1.838002592D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16434.371 + 5.058433080D+06-2.098305634D+04 3.863833100D+01-3.035551977D-03 4.956260760D-07 +-4.306210470D-11 1.538704418D-15 0.000000000D+00 1.062098839D+05-2.292969151D+02 +C3H6O_M 1-Propen-2-ol CH3C(OH)=CH2 HF298=-39.00+/-2. kcal Burcat G3B3 + 3 T12/14 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -163176.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15907.300 + 1.941121414D+03-9.428924340D+01 5.055274430D+00 8.093785400D-04 1.207538387D-04 +-3.760243570D-07 5.117720800D-10 0.000000000D+00-2.118694347D+04 2.774220666D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15907.300 +-1.889898693D+05 3.398328940D+03-2.029764181D+01 9.704315360D-02-1.119419381D-04 + 7.051737810D-08-1.832650176D-11 0.000000000D+00-3.702485860D+04 1.366068926D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15907.300 + 5.073364190D+06-2.070432199D+04 3.827293150D+01-2.851684164D-03 4.495967480D-07 +-3.735702470D-11 1.259947591D-15 0.000000000D+00 1.026188417D+05-2.268203932D+02 +C3H6O_M CyC3H5-OH CycloPropanol Burcat G3B3 Calc. HF298=-101.50 kJ + 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -101503.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 +-1.093675530D+03 3.436232190D+01 4.475252910D+00-2.862740736D-02 3.368637510D-04 +-1.154910203D-06 1.738609885D-09 0.000000000D+00-1.396512591D+04 8.377432890D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 +-3.064205429D+05 6.019041570D+03-4.206514310D+01 1.643541834D-01-2.094448535D-04 + 1.384639961D-07-3.688768700D-11 0.000000000D+00-4.069893770D+04 2.506610868D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 + 3.915107820D+06-1.759638951D+04 3.554407320D+01-1.969089472D-03 2.539362778D-07 +-1.472039048D-11 1.992649116D-16 0.000000000D+00 8.954713470D+04-2.085375749D+02 +C3H6O_M Propionaldehyde CH3CH2CHO HF298=-44.253+/-2 kcal REF=Burcat G3B3 + 3 T05/10 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -185154.552 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 +-3.492719630D+03 3.089039645D+02-6.185388040D+00 1.466618479D-01-8.318731920D-04 + 2.594996724D-06-3.125878800D-09 0.000000000D+00-2.502853167D+04 4.746137440D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 +-2.410661827D+05 4.210388000D+03-2.415884317D+01 1.009753015D-01-1.125006989D-04 + 6.937093310D-08-1.788667215D-11 0.000000000D+00-4.348626550D+04 1.594698604D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 + 5.059517370D+06-2.172404776D+04 3.964636830D+01-3.850083490D-03 7.038094460D-07 +-6.903069780D-11 2.809045985D-15 0.000000000D+00 1.056177932D+05-2.376676548D+02 +C3H6O_M Acetone CH3-O-CH3 HF298=-214.814+/-0.26 REF=ATcT A + 3 ATcT/A C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -214814.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 + 6.846369460D+03-4.934367130D+02 1.608546982D+01-1.011179859D-01 5.558778000D-04 +-1.367580433D-06 1.461561687D-09 0.000000000D+00-2.619792875D+04-4.305814930D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 +-2.432896318D+05 4.438395120D+03-2.540777969D+01 1.025793089D-01-1.137113717D-04 + 6.977060670D-08-1.794458680D-11 0.000000000D+00-4.804899590D+04 1.677299052D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 + 4.847278020D+06-2.131889568D+04 3.927883560D+01-4.006152660D-03 7.528424380D-07 +-7.578398360D-11 3.159323889D-15 0.000000000D+00 9.929005910D+04-2.341728617D+02 +C3H6O_M Propylene Oxide CH3-C2H3O Swalen & Hirshbach JPC 27 (1957),100. + 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -92760.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 +-2.089725179D+03 1.524866317D+02-3.606096540D-01 5.479615760D-02-2.146123502D-04 + 5.542111580D-07-3.824035150D-10 0.000000000D+00-1.336974417D+04 2.550326597D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 +-2.555306560D+05 4.857197370D+03-3.145376615D+01 1.274651328D-01-1.536368946D-04 + 9.964262800D-08-2.655285808D-11 0.000000000D+00-3.480229590D+04 1.959167574D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 + 4.417490060D+06-2.019427530D+04 3.885188720D+01-3.606449410D-03 6.591634410D-07 +-6.452421370D-11 2.617112080D-15 0.000000000D+00 1.063339788D+05-2.319320510D+02 +C3H6O_M -CH2CH2CH2O- OXETANE HF298=-19.38 kcal Burcat G3B3; Dorofeeva Thermochim + 3 A11/04 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -81085.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 +-1.395742898D+03 7.908513290D+01 2.211948788D+00 4.652492360D-02-3.977534910D-04 + 1.598934050D-06-2.018812622D-09 0.000000000D+00-1.162780018D+04 1.436252519D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 +-3.790170370D+05 7.341061320D+03-4.825138240D+01 1.685975174D-01-2.040781689D-04 + 1.311221245D-07-3.447114570D-11 0.000000000D+00-4.439728740D+04 2.881552873D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 + 4.549727370D+06-2.132075645D+04 3.968394850D+01-3.616932040D-03 6.439845030D-07 +-6.140998240D-11 2.427255559D-15 0.000000000D+00 1.143526250D+05-2.405150802D+02 +C3H6O_M Vinyl Methyl Ether C2H3-O-CH3 Burcat G3B3 Calc. HF298=-100.378 kJ + 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -100378.344 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 +-4.163416370D+03 3.053435728D+02-4.853165180D+00 1.425284218D-01-8.595472150D-04 + 2.780722146D-06-3.443149010D-09 0.000000000D+00-1.500300611D+04 4.362672420D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 +-2.519057251D+05 4.424451320D+03-2.465236290D+01 1.014459528D-01-1.141994931D-04 + 7.070535890D-08-1.818906446D-11 0.000000000D+00-3.440735350D+04 1.651941840D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 + 5.078048020D+06-2.099455891D+04 3.785548010D+01-3.126961789D-03 5.166725460D-07 +-4.760418550D-11 1.861198571D-15 0.000000000D+00 1.121008504D+05-2.230973103D+02 +C3H6O2_M Propanoic acid HF298=-107.760+/-2 kcal REF=Burcat G3B3 + 3 T11/07 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -450867.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 + 5.558345980D+03-3.455874710D+02 1.145188777D+01-2.279295073D-02-4.683055270D-05 + 9.182707160D-07-1.828747972D-09 0.000000000D+00-5.519552970D+04-2.195675862D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 +-2.572228120D+05 4.815664790D+03-2.872166533D+01 1.181471202D-01-1.330523906D-04 + 8.135314020D-08-2.061004214D-11 0.000000000D+00-7.819050770D+04 1.884619199D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 + 5.236512400D+06-2.237247878D+04 4.166234810D+01-3.312493470D-03 4.986165980D-07 +-3.913393890D-11 1.233302251D-15 0.000000000D+00 7.716687430D+04-2.455128472D+02 +C3H6O2_M Methyl acetate ester HF298=-99.228+/-2 kcal REF=Burcat G3B3 + 3 T10/07 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -415169.952 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 + 2.138167829D+03-9.247143580D+01 3.047875400D+00 8.697639800D-02-6.153793980D-04 + 2.224048470D-06-2.946310353D-09 0.000000000D+00-5.175857350D+04 8.539715070D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 +-3.565473940D+05 5.937060170D+03-3.131246871D+01 1.175404870D-01-1.257507757D-04 + 7.362347880D-08-1.802137644D-11 0.000000000D+00-7.987050310D+04 2.049135723D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 + 5.386719030D+06-2.322351912D+04 4.289156900D+01-4.066349290D-03 7.410409850D-07 +-7.255245370D-11 2.949752718D-15 0.000000000D+00 8.656149290D+04-2.555385167D+02 +C3H6O2_M EthylFormat HC(O)OC2H5 HF298=-90.15+/-2 kcal REF=Burcat G3B3 + 3 T03/08 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -377187.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 +-1.605310219D+03 1.638875712D+02-1.591000655D+00 1.079187191D-01-6.198228770D-04 + 2.009751500D-06-2.461166340D-09 0.000000000D+00-4.796979060D+04 3.171722180D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 +-2.990252933D+05 5.183576730D+03-2.917187702D+01 1.172983769D-01-1.303162699D-04 + 7.925578620D-08-2.010383350D-11 0.000000000D+00-7.141359530D+04 1.917356539D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 + 5.310190630D+06-2.305376165D+04 4.302268970D+01-4.059833380D-03 6.873304510D-07 +-6.222319220D-11 2.341481574D-15 0.000000000D+00 8.987718290D+04-2.551302731D+02 +C3H6O2_M HydroxyPeroxyPropane HF298=-43.416 kcal Burcat G3B3 + 3 T02/10 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -181652.544 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 +-5.806935660D+02 5.503909600D+01 1.879278840D+00 8.525652030D-02-4.942452340D-04 + 1.599976659D-06-1.809815055D-09 0.000000000D+00-2.445563282D+04 1.966946576D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 +-4.676058290D+05 8.291508590D+03-4.951540910D+01 1.847648987D-01-2.243951568D-04 + 1.446524371D-07-3.801264760D-11 0.000000000D+00-6.239228370D+04 3.051928331D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 + 5.852043430D+06-2.495270016D+04 4.718330450D+01-3.166936910D-03 4.329470450D-07 +-3.155515551D-11 9.223203320D-16 0.000000000D+00 1.244630110D+05-2.786202117D+02 +C3H6O2_M Glycidol Oxyranemethanol Cy(C2H2O)-CH2OH HF298=-57.259+/-2.kcal E.Goos + 3 EG4/11 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -239571.656 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15958.530 +-1.595598962D+03 1.364279541D+02-3.300362090D-01 5.460290910D-02-1.479760707D-04 + 2.676714290D-07 1.148392063D-11 0.000000000D+00-3.114328952D+04 2.850203606D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15958.530 +-3.396379820D+05 6.192637400D+03-3.996564950D+01 1.595129596D-01-1.977373732D-04 + 1.285016927D-07-3.387512430D-11 0.000000000D+00-5.890103180D+04 2.449620906D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15958.530 + 4.175477340D+06-1.905731719D+04 3.936315070D+01-2.552891384D-03 3.912449570D-07 +-3.114373471D-11 9.838384780D-16 0.000000000D+00 8.105383080D+04-2.286374512D+02 +C3H6O2_M Hydroacetone CH3-C(=O)-CH2OH HF298=-85.583+/-2. kcal REF=E.Goos G3B3 + 3 EG4/11 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -358079.272 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18892.238 + 2.575817629D+03-1.541352719D+02 6.771776150D+00-9.836520450D-03 2.432554551D-04 +-7.882245340D-07 9.669516860D-10 0.000000000D+00-4.480917770D+04-1.067362185D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18892.238 +-2.224934711D+05 3.752180660D+03-2.107196083D+01 1.064360265D-01-1.231849456D-04 + 7.685852150D-08-1.971598110D-11 0.000000000D+00-6.269384130D+04 1.453378841D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18892.238 + 4.714138570D+06-2.007716240D+04 4.068610830D+01-2.906275881D-03 4.742250150D-07 +-4.115349590D-11 1.467568765D-15 0.000000000D+00 7.382484860D+04-2.344161911D+02 +C3H6O3_M Lactic Acid CH3CH(OH)C(O)-OH HF298=-145.86+/-2 kcal Burcat G3B3 + 3 T11/08 C 3.00H 6.00O 3.00 0.00 0.00 0 90.0779400 -610278.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 + 1.593061865D+03-1.498458642D+02 9.350564420D+00-7.469313440D-02 7.362479180D-04 +-2.364958698D-06 2.942991101D-09 0.000000000D+00-7.521677970D+04-6.505776090D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 +-1.699883827D+05 3.243366380D+03-2.193008718D+01 1.202166823D-01-1.463259821D-04 + 9.421156630D-08-2.466075075D-11 0.000000000D+00-9.013527630D+04 1.473491247D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 + 4.735781390D+06-2.027394612D+04 4.241024360D+01-2.603787438D-03 3.344975880D-07 +-1.813526481D-11 1.527555474D-16 0.000000000D+00 4.403065530D+04-2.434276580D+02 +C3H6O3_M 1,3,5-Trioxane Cy (CH2O)3 HF298=-113.779+/-2 kcal GAS Burcat G3B3 + 3 T10/10 C 3.00H 6.00O 3.00 0.00 0.00 0 90.0779400 -476051.336 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 +-4.282501140D+03 2.813926887D+02-2.676995965D+00 6.383224120D-02-1.756486064D-04 + 3.367551410D-07-7.496338000D-11 0.000000000D+00-5.998651000D+04 3.684463190D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 +-4.567372700D+05 7.979961760D+03-5.030437920D+01 1.805592717D-01-2.079338807D-04 + 1.271555750D-07-3.202056450D-11 0.000000000D+00-9.568012450D+04 2.998688388D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 + 4.567396710D+06-2.331881735D+04 4.731705400D+01-4.315407240D-03 8.064791410D-07 +-8.081476640D-11 3.356450620D-15 0.000000000D+00 7.618841570D+04-2.883521950D+02 +C3H6O3_M DiMethylCarbonate HF298=-138.273+/-2. kcal Burcat G3B3 + 3 T 3/15 C 3.00H 6.00O 3.00 0.00 0.00 0 90.0779400 -578534.232 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19624.810 +-5.711696620D+03 5.029891220D+02-1.304325007D+01 2.588730261D-01-1.473035188D-03 + 4.515616470D-06-5.471824210D-09 0.000000000D+00-7.343481260D+04 7.404256300D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19624.810 +-4.423310410D+05 7.250175470D+03-4.071789380D+01 1.576263088D-01-1.824110312D-04 + 1.116756430D-07-2.801208527D-11 0.000000000D+00-1.058352729D+05 2.529529761D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19624.810 + 4.459301990D+06-2.087856044D+04 4.429424900D+01-3.462710660D-03 6.123413970D-07 +-5.812597210D-11 2.290711151D-15 0.000000000D+00 5.022792720D+04-2.601496926D+02 +C3H6S_M Cyclo Thiethane Burcat G3B3 cakc HF298=15.527 kcal + 3 T11/08 C 3.00H 6.00S 1.00 0.00 0.00 0 74.1457400 65220.192 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 + 3.341855570D+03-2.329607913D+02 9.536464540D+00-4.474359090D-02 1.902361970D-04 +-1.185485472D-07-6.128999990D-11 0.000000000D+00 6.919823740D+03-1.508629111D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 +-1.866193682D+05 4.399487030D+03-3.304653380D+01 1.398752006D-01-1.777503262D-04 + 1.216720353D-07-3.396013280D-11 0.000000000D+00-1.286647723D+04 2.011041243D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 + 7.476380240D+06-3.143446084D+04 5.308438600D+01-1.007215146D-02 2.181334139D-06 +-2.433420288D-10 1.096480326D-14 0.000000000D+00 1.948788258D+05-3.337424330D+02 +1,3-C3H6S2_M cy dithiolane HF298=7.95+/-2 kcal REF=Burcat G3B3 + 3 T05/12 C 3.00H 6.00S 2.00 0.00 0.00 0 106.2117400 139172.392 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17003.913 +-9.822685900D+02 7.078213380D+01 3.146357017D+00 1.708915191D-02-1.787445416D-05 + 2.805666805D-07-4.555670580D-10 0.000000000D+00 1.445693243D+04 1.544842821D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17003.913 +-1.776016165D+05 3.937550450D+03-2.894911112D+01 1.371483655D-01-1.725703065D-04 + 1.147913049D-07-3.100166132D-11 0.000000000D+00-2.443960439D+03 1.819808200D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17003.913 + 4.439790700D+06-2.028953940D+04 4.171589500D+01-3.180906980D-03 5.404149230D-07 +-4.894298030D-11 1.828930392D-15 0.000000000D+00 1.338336599D+05-2.437710210D+02 +C3H7,n-propyl_M Radical. Ruscic G3B3 2005 HF298=101.32 kJ + 3 A 5/05 C 3.00H 7.00 0.00 0.00 0.00 0 43.0876800 101320.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 +-3.586920540D+03 2.479114563D+02-1.889388071D+00 7.085286330D-02-2.844343374D-04 + 6.870240090D-07-5.293608360D-10 0.000000000D+00 9.585943470D+03 3.302346130D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 +-2.492144738D+05 4.485185910D+03-2.688600280D+01 1.098565235D-01-1.305396503D-04 + 8.501019010D-08-2.278438648D-11 0.000000000D+00-1.007537058D+04 1.741036009D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 + 5.740463940D+06-2.293272503D+04 3.914129460D+01-3.621737310D-03 6.199079960D-07 +-5.670405870D-11 2.145446309D-15 0.000000000D+00 1.490119242D+05-2.358624028D+02 +C3H7,i-propyl_M Radical. RUSCIC G3B3 2005 HF298=90.19 kJ + 3 A 5/05 C 3.00H 7.00 0.00 0.00 0.00 0 43.0876800 90190.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 +-3.987611250D+03 2.352648217D+02 8.011211550D-02 4.063094310D-02-8.663405020D-05 +-3.394750710D-08 4.943780010D-10 0.000000000D+00 8.271827070D+03 2.629299135D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 +-3.180693560D+05 5.456019300D+03-3.080326889D+01 1.106491182D-01-1.221774455D-04 + 7.500061360D-08-1.926695749D-11 0.000000000D+00-1.609940666D+04 1.987228584D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 + 5.950861390D+06-2.436002317D+04 4.048681710D+01-4.232211290D-03 7.659662210D-07 +-7.440018310D-11 2.999575509D-15 0.000000000D+00 1.562156525D+05-2.467960478D+02 +C3H7I_M 1-IodoPropane C3H7I HF0=-10.2+/-2 kJ Brand et al Chem Phys 76,(1983),114 + 3 T09/11 C 3.00H 7.00I 1.00 0.00 0.00 0 169.9921500 -30177.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19419.575 + 2.196631618D+02 2.904600252D+01 1.752653947D+00 6.719098290D-02-2.614476150D-04 + 6.523288230D-07-5.752430670D-10 0.000000000D+00-6.010749550D+03 1.957881037D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19419.575 +-2.778211519D+05 4.641570280D+03-2.458080301D+01 1.091361293D-01-1.226938088D-04 + 7.662399040D-08-2.004739038D-11 0.000000000D+00-2.758704339D+04 1.688379631D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19419.575 + 5.552632750D+06-2.415717956D+04 4.571419300D+01-5.223410360D-03 1.016133277D-06 +-1.049691900D-10 4.466761230D-15 0.000000000D+00 1.379981217D+05-2.695582653D+02 +C3H7I_M 2-IodoPropane C3H7I HF0=-20.1+/-2 kJ Brand et al Chem Phys 76,(1983),114 + 3 T09/11 C 3.00H 7.00I 1.00 0.00 0.00 0 169.9921500 -40790.220 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18706.635 +-3.547121250D+02 1.240081922D+02-2.907097534D+00 1.279602597D-01-5.987639460D-04 + 1.489181007D-06-1.384972611D-09 0.000000000D+00-7.435047700D+03 3.532390020D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18706.635 +-3.268327630D+05 5.141714800D+03-2.551734463D+01 1.054748820D-01-1.151519466D-04 + 7.033698110D-08-1.808942421D-11 0.000000000D+00-3.149065795D+04 1.741893888D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18706.635 + 5.564962350D+06-2.365317170D+04 4.366712410D+01-4.471997750D-03 8.425748620D-07 +-8.501330420D-11 3.551201840D-15 0.000000000D+00 1.344202006D+05-2.586686059D+02 +C3H5NH2_M Cyclopropylamine HF298=18.977+/-2 kcal REF=Burcat G3B3 + 3 T03/10 C 3.00H 7.00N 1.00 0.00 0.00 0 57.0944200 79399.768 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 +-4.344031700D+03 2.454835836D+02-7.046525240D-01 3.025230941D-02 2.448248998D-05 +-3.397970440D-07 9.304684190D-10 0.000000000D+00 7.037566840D+03 2.894749083D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 +-3.404897540D+05 6.586324630D+03-4.551519830D+01 1.752266848D-01-2.209552743D-04 + 1.456294422D-07-3.877707740D-11 0.000000000D+00-2.165396654D+04 2.688774752D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 + 4.981981280D+06-2.143563102D+04 4.052435050D+01-2.542531923D-03 3.488103330D-07 +-2.306882000D-11 5.014923390D-16 0.000000000D+00 1.349719599D+05-2.448497757D+02 +C3H7N_M AZETIDINE Cy C3H6N:-H HF298=23.47 kcal Kamo Nippon Kagaknkai Shi (1987) + 3 T12/10 C 3.00H 7.00N 1.00 0.00 0.00 0 57.0944200 98198.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 +-5.244147440D+02 9.245308390D+01-3.022725887D-01 8.002300020D-02-6.160471920D-04 + 2.377660373D-06-3.061919626D-09 0.000000000D+00 1.000223624D+04 2.273687995D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 +-3.600609480D+05 7.271324150D+03-5.061070970D+01 1.843979387D-01-2.281195049D-04 + 1.495827535D-07-4.003156910D-11 0.000000000D+00-2.219383864D+04 2.967863383D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 + 4.833408040D+06-2.318367847D+04 4.383835380D+01-4.011820480D-03 7.203809810D-07 +-6.922795080D-11 2.755755815D-15 0.000000000D+00 1.462573200D+05-2.696377180D+02 +C3H7NO2_M Nitropropane HF298=-30.702+/-2. kcal Burcat G3B3 + 3 T03/10 C 3.00H 7.00N 1.00O 2.00 0.00 0 89.0932200 -128457.168 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 + 1.951287725D+03-1.002613486D+02 6.113496430D+00-5.283674010D-03 1.897799921D-04 +-4.677405980D-07 5.071861190D-10 0.000000000D+00-1.744769659D+04 4.227218340D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 +-1.971652899D+05 3.871675440D+03-2.572647962D+01 1.289596526D-01-1.483758068D-04 + 9.303661710D-08-2.434171834D-11 0.000000000D+00-3.509327680D+04 1.689278990D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 + 5.234273880D+06-2.561752458D+04 5.300153080D+01-6.544817590D-03 1.279731001D-06 +-1.320216533D-10 5.603059620D-15 0.000000000D+00 1.316040804D+05-3.160333273D+02 +C3H7NO3_M PropylNitrate HF298=-43.780+/-2. kcal REF=Burcat G3B3 + 3 T03/10 C 3.00H 7.00N 1.00O 3.00 0.00 0 105.0926200 -183175.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 +-6.426556510D+03 5.384951760D+02-1.277765835D+01 2.589140278D-01-1.519974465D-03 + 4.887152100D-06-6.070430630D-09 0.000000000D+00-2.620358049D+04 7.880197470D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 +-3.380534930D+05 6.105650870D+03-3.757369650D+01 1.605655703D-01-1.838668899D-04 + 1.134143911D-07-2.904109323D-11 0.000000000D+00-5.247220350D+04 2.371306474D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 + 5.821777290D+06-2.817131082D+04 5.752406160D+01-7.197857810D-03 1.432857158D-06 +-1.500978256D-10 6.449441710D-15 0.000000000D+00 1.400634777D+05-3.452719410D+02 +C3H7NO3_M ISOPROPYL NITRATE (CH3)2CHONO2 HF298=-47.933+/-2 kcal Burcat G3B3 + 3 T06/13 C 3.00H 7.00N 1.00O 3.00 0.00 0 105.0926200 -200551.672 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22398.754 +-3.452427760D+03 3.241610410D+02-7.730345450D+00 1.938408507D-01-1.018199809D-03 + 3.215069650D-06-4.045562250D-09 0.000000000D+00-2.775743072D+04 5.501358050D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22398.754 +-2.787336676D+05 4.717083670D+03-2.722954060D+01 1.357593089D-01-1.540483574D-04 + 9.406008680D-08-2.372487549D-11 0.000000000D+00-4.866086290D+04 1.778973390D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22398.754 + 5.748873420D+06-2.583988715D+04 5.353036640D+01-5.015731330D-03 9.170621570D-07 +-8.930915140D-11 3.598061520D-15 0.000000000D+00 1.252109481D+05-3.187721580D+02 +C3H7NO3_M L-serine amino acid gaseous form. HO-CH2CH(NH2)C(O)OH Burcat G3B3 calc. + 3 T04/06 C 3.00H 7.00N 1.00O 3.00 0.00 0 105.0926200 -579107.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 +-4.953960820D+03 3.036267605D+02-2.527115085D+00 1.080516707D-01-4.211773480D-04 + 1.113708956D-06-1.052074930D-09 0.000000000D+00-7.342263840D+04 4.277456840D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 +-2.224591055D+05 4.251774650D+03-2.630355375D+01 1.344553342D-01-1.537104234D-04 + 9.491195730D-08-2.439108763D-11 0.000000000D+00-9.157298830D+04 1.774472587D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 + 4.875166700D+06-2.434189180D+04 5.329662910D+01-5.864405490D-03 1.137670354D-06 +-1.165383839D-10 4.911840540D-15 0.000000000D+00 6.886426760D+04-3.099833199D+02 +C3H7N3O5_M Methyl-NENA CH3-N(NO2)CH2CH2ONO2 HF298=-106.5 kJ REF=NIST 94 + 3 T 4/13 C 3.00H 7.00N 3.00O 5.00 0.00 0 165.1049000 -106500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30285.057 + 5.907354230D+03-4.047097280D+02 1.291215004D+01 3.425638150D-02-3.148932272D-04 + 1.610192720D-06-2.410871898D-09 0.000000000D+00-1.513137567D+04-2.477387027D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30285.057 +-4.777949830D+05 8.507064850D+03-4.885425650D+01 2.036729771D-01-2.301274693D-04 + 1.381363883D-07-3.425108240D-11 0.000000000D+00-5.559167120D+04 3.083929488D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30285.057 + 5.836973890D+06-2.976777211D+04 6.623021110D+01-6.922246800D-03 1.365382558D-06 +-1.429040077D-10 6.182631390D-15 0.000000000D+00 1.558835352D+05-3.893222630D+02 +C3H7O_M n-Propanoxy Radical C3H7O* HF298=-8.477+/-2 kcal Burcat G3B3 + 3 T07/10 C 3.00H 7.00O 1.00 0.00 0.00 0 59.0870800 -35467.768 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 +-4.777508720D+02 7.270031950D+01 4.324130780D-01 6.761270740D-02-3.328605170D-04 + 1.057096043D-06-1.198331100D-09 0.000000000D+00-6.399148450D+03 2.176904564D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 +-2.952753317D+05 5.304425150D+03-3.235469880D+01 1.308220105D-01-1.541574782D-04 + 9.869838490D-08-2.606463987D-11 0.000000000D+00-3.046744599D+04 2.038301234D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 + 5.498320180D+06-2.371299005D+04 4.358561910D+01-4.084397520D-03 7.340728110D-07 +-7.072176450D-11 2.825702345D-15 0.000000000D+00 1.351325052D+05-2.630008241D+02 +C3H7O_M iso-propoxy radical (CH3)2CHO* HF298=-11.38+/-2 kcal Burcat G3B3 + 3 T12/15 C 3.00H 7.00O 1.00 0.00 0.00 0 59.0870800 -47613.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15621.600 +-1.050781544D+04 6.738358090D+02-1.185399259D+01 1.596587489D-01-6.052221250D-04 + 1.181866171D-06-6.515483580D-10 0.000000000D+00-9.834933160D+03 7.478387670D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15621.600 +-3.869094650D+05 6.528117990D+03-3.922604800D+01 1.489488211D-01-1.740609308D-04 + 1.078066762D-07-2.736117352D-11 0.000000000D+00-3.780626410D+04 2.405093490D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15621.600 + 4.330939260D+06-2.021477428D+04 4.095173960D+01-3.358986200D-03 5.937142390D-07 +-5.629391060D-11 2.214914805D-15 0.000000000D+00 1.108959057D+05-2.436291933D+02 +C3H7O+_M CyPropyleneoxide protonated HF298=648.00+/-8. kJ Burcat G3B3 thermal + 2 T12/14 C 3.00H 7.00O 1.00E -1.00 0.00 0 59.0865314 648000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14820.732 + 1.133291566D+05 9.627813230D+02-1.530780496D+01 9.362528640D-02-1.069846867D-04 + 6.652329870D-08-1.701041138D-11 0.000000000D+00 7.405505270D+04 1.015773503D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14820.732 + 6.013760290D+06-2.463859319D+04 4.366962780D+01-3.687920680D-03 6.184592120D-07 +-5.561580940D-11 2.074626563D-15 0.000000000D+00 2.238572008D+05-2.670239972D+02 +C3H7O+_M CyTriethyleneoxide protonated HF298=640.85+/-8. kJ Burcat G3B3 + 2 T12/14 C 3.00H 7.00O 1.00E -1.00 0.00 0 59.0865314 640850.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13526.880 + 2.434860301D+05-6.363906050D+01-1.455328167D+01 9.547784110D-02-1.113648193D-04 + 6.996481000D-08-1.797798836D-11 0.000000000D+00 7.920484050D+04 9.267235700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13526.880 + 5.925262230D+06-2.478226904D+04 4.370822930D+01-3.688102570D-03 6.164763310D-07 +-5.524032840D-11 2.052612243D-15 0.000000000D+00 2.235402302D+05-2.696413426D+02 +C3H7OO_M PropylPeroxy radical HF298=-10.150+/-2. kcal Burcat G3B3 + 3 T04/10 C 3.00H 7.00O 2.00 0.00 0.00 0 75.0864800 -42467.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 + 3.028724180D+03-1.712217339D+02 5.739037060D+00 4.705849260D-02-3.302950860D-04 + 1.256838867D-06-1.592132761D-09 0.000000000D+00-6.745583500D+03-1.516095237D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 +-4.295148270D+05 7.411636960D+03-4.252579460D+01 1.556632381D-01-1.772259178D-04 + 1.090121072D-07-2.774200375D-11 0.000000000D+00-4.165299650D+04 2.643665822D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 + 5.797578980D+06-2.557769962D+04 4.765756210D+01-4.442973960D-03 8.042711080D-07 +-7.813819920D-11 3.150806249D-15 0.000000000D+00 1.447062447D+05-2.879555218D+02 +C3H7O2_M iso-propyl peroxy radical (CH3)2COO* HF298=-15.550+/-2 kcal Burcat G3B3 + 3 T12/15 C 3.00H 7.00O 2.00 0.00 0.00 0 75.0864800 -65061.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18578.732 +-1.033899433D+04 6.556746460D+02-1.164696233D+01 1.777152102D-01-7.198993710D-04 + 1.614818385D-06-1.303974658D-09 0.000000000D+00-1.223361915D+04 7.594596450D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18578.732 +-4.022730220D+05 6.738347670D+03-3.979560540D+01 1.587517526D-01-1.882472128D-04 + 1.175432691D-07-2.995292821D-11 0.000000000D+00-4.131259010D+04 2.472433720D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18578.732 + 4.369203390D+06-2.028767981D+04 4.317141030D+01-3.038373194D-03 4.551611450D-07 +-3.547877670D-11 1.107165836D-15 0.000000000D+00 1.085792061D+05-2.513694118D+02 +C3H7S_M PropylThiol Radical C3H7S* HF298=18.072 kcal Burcat G3B3 + 3 T12/08 C 3.00H 7.00S 1.00 0.00 0.00 0 75.1536800 75613.248 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 +-3.018633504D+02 1.759650263D+01 2.503031126D+00 5.350025120D-02-2.551380735D-04 + 8.318454550D-07-9.397336500D-10 0.000000000D+00 6.921777540D+03 1.466025870D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 +-3.083700919D+05 5.465306760D+03-3.230769980D+01 1.320819660D-01-1.562323230D-04 + 9.924091990D-08-2.589074454D-11 0.000000000D+00-1.812094238D+04 2.063798743D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 + 5.391461630D+06-2.293418674D+04 4.324975270D+01-4.375298650D-03 7.913752680D-07 +-7.715584240D-11 3.106952416D-15 0.000000000D+00 1.437363361D+05-2.565241167D+02 +C3H7S_M 2-PropylThiol Radical CH3CHS*CH3 HF298=16.776 kcal Burcat G3B3 + 3 T12/08 C 3.00H 7.00S 1.00 0.00 0.00 0 75.1536800 70190.784 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 +-2.618849954D+03 1.981312360D+02-2.764974009D+00 1.136293156D-01-5.682950040D-04 + 1.623498398D-06-1.748338182D-09 0.000000000D+00 5.711565700D+03 3.462844890D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 +-3.885942420D+05 6.537260020D+03-3.731813880D+01 1.425692190D-01-1.647796806D-04 + 1.012222556D-07-2.551243567D-11 0.000000000D+00-2.405058375D+04 2.340850191D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 + 4.122223790D+06-1.913136871D+04 3.950765810D+01-2.485846686D-03 3.433453960D-07 +-2.706822092D-11 9.414358850D-16 0.000000000D+00 1.186432228D+05-2.301570219D+02 +C3H8O_M Methyl-Ethyl ether CH3-O-C2H5 HF298=-52.735+/-2 kcal Burcat G3B3 + 3 T10/14 C 3.00H 8.00O 1.00 0.00 0.00 0 60.0950200 -220643.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.701 +-5.529146600D+03 4.227171570D+02-8.962338370D+00 1.916905891D-01-1.082837075D-03 + 3.233256980D-06-3.746854150D-09 0.000000000D+00-2.988226919D+04 5.843936370D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.701 +-4.743296650D+05 7.710872160D+03-4.219080230D+01 1.442971596D-01-1.534996917D-04 + 8.991679250D-08-2.209543139D-11 0.000000000D+00-6.470695010D+04 2.628593550D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.701 + 6.905064420D+06-2.944781009D+04 5.066375440D+01-5.355064090D-03 9.934621230D-07 +-9.892387200D-11 4.086409010D-15 0.000000000D+00 1.479133901D+05-3.151401782D+02 +C3H8O+_M Dimethyl Oxonium methylene HF298=772.823+/-8 kJ Burcat G3B3 + 2 T10/14 C 3.00H 8.00O 1.00E -1.00 0.00 0 60.0944714 772823.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18715.839 +-9.344109940D+04 3.005364224D+03-1.962006559D+01 1.003389966D-01-1.091697269D-04 + 6.621773480D-08-1.674158882D-11 0.000000000D+00 7.774347780D+04 1.332755680D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18715.839 + 7.240945090D+06-2.842102942D+04 4.881097630D+01-4.372624810D-03 7.444668100D-07 +-6.804350750D-11 2.582790743D-15 0.000000000D+00 2.626730151D+05-2.995247823D+02 +C3H8O2_M n-propyl hydroperoxide C3H7OOH HF298=-43.416+/-2 kcal Burcat G3B3 + 3 T 2/10 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -181652.544 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.940 +-5.806375300D+02 5.503638500D+01 1.879311605D+00 8.525625240D-02-4.942438400D-04 + 1.599972176D-06-1.809809782D-09 0.000000000D+00-2.445562109D+04 1.966930003D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.940 +-4.676114290D+05 8.291589550D+03-4.951583600D+01 1.847658575D-01-2.243960876D-04 + 1.446528135D-07-3.801268690D-11 0.000000000D+00-6.239267160D+04 3.051952408D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.940 + 5.852020370D+06-2.495264156D+04 4.718327660D+01-3.166930300D-03 4.329463450D-07 +-3.155514298D-11 9.223222350D-16 0.000000000D+00 1.244626134D+05-2.786199885D+02 +C3H8O2_M isopropyl hydroperoxide (CH3)2COOH HF298=-48.220+/-2 kcal Burcat G3B3 + 3 T12/15 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -201752.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18500.905 +-1.235889426D+04 8.361002240D+02-1.691797652D+01 2.252982912D-01-9.164298300D-04 + 2.076216502D-06-1.772837986D-09 0.000000000D+00-2.920838655D+04 9.674641680D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18500.905 +-4.430734290D+05 7.322104520D+03-4.416102450D+01 1.757276183D-01-2.096271997D-04 + 1.311933317D-07-3.339761100D-11 0.000000000D+00-6.050496730D+04 2.684038551D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18500.905 + 4.850838660D+06-2.208576432D+04 4.643666790D+01-3.023620154D-03 4.737297710D-07 +-3.900394530D-11 1.297936046D-15 0.000000000D+00 1.028038918D+05-2.750885873D+02 +C3H8O2_M DiMethoxyMethane CH3-O-CH2-O-CH3 Burcat G3B3 calc + 3 A11/04 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -345966.592 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 +-1.711928417D+03 1.118495775D+02 4.563026350D-01 8.922162600D-02-3.913799830D-04 + 1.095184968D-06-1.248219880D-09 0.000000000D+00-4.448291980D+04 2.305748807D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 +-3.430769840D+05 5.309318200D+03-2.537377653D+01 1.053146375D-01-1.044537705D-04 + 5.848388550D-08-1.395718930D-11 0.000000000D+00-6.931287670D+04 1.749474296D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 + 7.580531040D+06-3.050692158D+04 5.266496820D+01-5.622127880D-03 9.450600980D-07 +-8.462733220D-11 3.145351603D-15 0.000000000D+00 1.401673064D+05-3.217094530D+02 +C3H8O2_M 1,3 propandiol HF298=-97.391 kcal Burcat G3B3 + 3 T 8/15 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -407483.944 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18625.256 +-1.521285706D+04 1.125956148D+03-2.758272169D+01 3.994929660D-01-2.138995387D-03 + 5.936981060D-06-6.495296320D-09 0.000000000D+00-5.479278570D+04 1.368545157D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18625.256 +-5.276091250D+05 8.515929540D+03-4.757804070D+01 1.710812522D-01-1.958513704D-04 + 1.205219338D-07-3.053769565D-11 0.000000000D+00-9.121077160D+04 2.930850919D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18625.256 + 6.386855670D+06-2.693958805D+04 4.934839610D+01-3.711654980D-03 5.879635830D-07 +-4.925468610D-11 1.682102712D-15 0.000000000D+00 1.096468924D+05-2.993285068D+02 +C3H8O3_M Glycerol HF298=-577.9+/-1.1 kJ REF=Da silva et al JCT 20,(1988),1353 + 3 T06/06 C 3.00H 8.00O 3.00 0.00 0.00 0 92.0938200 -577900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 +-3.517450190D+03 1.364753588D+02 4.658524140D+00-4.556535840D-02 9.619945820D-04 +-3.894588440D-06 5.435038960D-09 0.000000000D+00-7.300360630D+04 1.657531605D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 +-9.325137810D+04 1.164019081D+03-4.061342830D+00 8.008364360D-02-9.373957070D-05 + 6.135550520D-08-1.651684988D-11 0.000000000D+00-7.808372220D+04 5.440830430D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 + 7.307525140D+06-2.753598486D+04 5.224362570D+01-4.451487180D-03 6.795864080D-07 +-5.269821690D-11 1.585951240D-15 0.000000000D+00 9.410756620D+04-3.058669107D+02 +C3H8S_M PropylThiol C3H7SH HF298=-15.509 kcal Burcat G3B3 + 3 T12/08 C 3.00H 8.00S 1.00 0.00 0.00 0 76.1616200 -64.890 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 +-4.004177290D+03 2.932192427D+02-4.381142180D+00 1.512875618D-01-9.000483930D-04 + 2.855432351D-06-3.399055110D-09 0.000000000D+00-3.203757800D+03 4.358560410D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 +-3.087608890D+05 5.573137980D+03-3.239436410D+01 1.314581444D-01-1.536524165D-04 + 9.869340240D-08-2.624133966D-11 0.000000000D+00-2.780654754D+04 2.096388214D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 + 6.823562300D+06-2.787381946D+04 4.860549170D+01-5.294144040D-03 9.546916110D-07 +-9.159309640D-11 3.614468310D-15 0.000000000D+00 1.656570163D+05-2.939533284D+02 +C3H9Bi_M Bi(CH3)3 HF298=194.+/-14 kJ Martinho Simoes Webbook CAS # 593-91-9 + 3 T04/09 BI 1.00C 3.00H 9.00 0.00 0.00 0 254.0839400 194000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 + 1.205344421D+04-6.767190740D+02 1.548776039D+01-4.797690000D-02 3.001124543D-04 +-2.739371392D-07-4.908276930D-10 0.000000000D+00 2.285157611D+04-4.274112960D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 + 7.134960400D+04-8.995213640D+02 5.955586250D+00 5.552698010D-02-7.309913930D-05 + 5.514627290D-08-1.657642528D-11 0.000000000D+00 2.499813685D+04-6.913255690D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 + 7.572121800D+06-2.724405214D+04 4.895524960D+01-3.679205210D-03 5.644900870D-07 +-4.491730530D-11 1.416098297D-15 0.000000000D+00 1.870115960D+05-2.899115782D+02 +C3H9N_M TriMethylAmine (CH3)3N HF298=-24.023+/-0.62 kJ ATcT C 2011 + 3 T08/11 C 3.00H 9.00N 1.00 0.00 0.00 0 59.1103000 -24023.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17516.727 +-7.345890650D+03 5.546837760D+02-1.180318496D+01 1.961764837D-01-9.010850060D-04 + 2.219070746D-06-2.045448887D-09 0.000000000D+00-6.732473000D+03 7.024329060D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17516.727 +-3.993767620D+05 6.564868640D+03-3.723648570D+01 1.427928220D-01-1.618157170D-04 + 1.014099581D-07-2.645182617D-11 0.000000000D+00-3.563569710D+04 2.308783712D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17516.727 + 7.386646440D+06-3.043555732D+04 5.231084310D+01-5.257259430D-03 9.474908510D-07 +-9.159412880D-11 3.673687420D-15 0.000000000D+00 1.780478112D+05-3.269116230D+02 +C3H9O+_M TriMethyl-Oxy cation (CH3)O+ HF298=541.716+/-8 kJ Burcat G3B3 + 2 T10/14 C 3.00H 9.00O 1.00E -1.00 0.00 0 61.1024114 541716.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18197.382 +-2.784792140D+05 5.675209940D+03-3.369628340D+01 1.311699470D-01-1.393785108D-04 + 8.229261310D-08-2.035862402D-11 0.000000000D+00 3.717884650D+04 2.119360064D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18197.382 + 8.214880530D+06-3.290254550D+04 5.461463380D+01-5.357485600D-03 9.419655360D-07 +-8.907964060D-11 3.503594940D-15 0.000000000D+00 2.618602048D+05-3.436880470D+02 +C3H9O+_M n-propanol Protonated cation (CH3)2CHOH2+ HF298=501.85+/-8 kJ G3B3 + 2 T 4/15 C 3.00H 9.00O 1.00E -1.00 0.00 0 61.1024114 501846.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17759.518 +-6.393352530D+04 3.020771409D+03-2.348825658D+01 1.158526906D-01-1.260584904D-04 + 7.524019940D-08-1.871012936D-11 0.000000000D+00 4.575988280D+04 1.521024382D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17759.518 + 7.210556880D+06-3.016546970D+04 5.362818130D+01-5.850172020D-03 1.069874237D-06 +-1.043318754D-10 4.212730790D-15 0.000000000D+00 2.387289417D+05-3.315731000D+02 +C3H9O+_M Isopropanol Protonated cation (CH3)2CHOH2+ HF298=471.809+/-8 kJ G3B3 + 2 T 4/15 C 3.00H 9.00O 1.00E -1.00 0.00 0 61.1024114 481809.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18656.881 +-1.119261289D+05 3.283235610D+03-2.260838298D+01 1.137025564D-01-1.254103798D-04 + 7.603280860D-08-1.909807501D-11 0.000000000D+00 4.151973960D+04 1.481713332D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18656.881 + 7.687965090D+06-3.014809654D+04 5.212243670D+01-4.524541530D-03 7.082824920D-07 +-5.814618010D-11 1.936715853D-15 0.000000000D+00 2.378010034D+05-3.218258520D+02 +C3H9PO3_M TriMethylPhosphite (CH3O)3P HF298=-165.59+/-2 kcal Burcat G3B + 3 T 7/16 C 3.00H 9.00P 1.00O 3.00 0.00 0 124.0755210 -692828.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30259.392 +-1.059646865D+03-3.398342510D+00 4.462365620D+00 8.813122630D-02-2.207928540D-04 + 7.982844100D-08 5.494650950D-10 0.000000000D+00-8.702461220D+04 9.897661440D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30259.392 +-5.387022110D+05 8.151560480D+03-3.715132940D+01 1.509134786D-01-1.568909279D-04 + 8.998453960D-08-2.166695678D-11 0.000000000D+00-1.259912061D+05 2.508013674D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30259.392 + 8.777394720D+06-3.547115480D+04 6.496347800D+01-6.409335630D-03 1.024305099D-06 +-8.597988560D-11 2.955243171D-15 0.000000000D+00 1.267517689D+05-3.905761730D+02 +C3H9PO3+_M (CH3O)3P+ HF298=107.755+/-8. kJ Burcat G3B3 THERMAL Electron + 2 T 7/16 C 3.00H 9.00P 1.00O 3.00E -1.00 0 124.0749724 107755.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29737.973 +-2.865295647D+05 5.391772120D+03-2.601805599D+01 1.315692224D-01-1.401501795D-04 + 8.284227800D-08-2.050776874D-11 0.000000000D+00-1.572766238D+04 1.805123513D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29737.973 + 8.119381280D+06-3.295982830D+04 6.223068860D+01-5.419834030D-03 9.577575580D-07 +-9.102318570D-11 3.596906420D-15 0.000000000D+00 2.074425757D+05-3.742853450D+02 +C3H9PO3-_M TriMethylPhosphite- (CH3O)3P- HF298=-554.94+/-8 kJ Burcat G3B3 ther + 2 T 7/16 C 3.00H 9.00P 1.00O 3.00E 1.00 0 124.0760696 -2321868.960 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31983.147 +-2.306963275D+05 3.836681530D+03-1.326726940D+01 9.567506120D-02-8.981105400D-05 + 4.898508900D-08-1.169966284D-11 0.000000000D+00-3.014833050D+05 1.174249620D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31983.147 + 8.478308050D+06-3.460803960D+04 6.541180710D+01-6.854304020D-03 1.161217131D-06 +-1.047706388D-10 3.931085510D-15 0.000000000D+00-7.501431370D+04-3.896804450D+02 +C3H9PO4_M TriMethylOhosphate (CH3O)3P=O HF298=-251.099 kcal Burcat G3B3 + 3 T 8/16 C 3.00H 9.00P 1.00O 4.00 0.00 0 140.0749210 -1050598.216 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31261.009 + 5.289091620D+03-4.047355420D+02 1.204516279D+01 1.650771765D-02 1.295664982D-04 +-5.358691890D-07 7.636612610D-10 0.000000000D+00-1.288083334D+05-2.715811568D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31261.009 +-3.998127380D+05 6.117019290D+03-2.809497657D+01 1.422503059D-01-1.511280300D-04 + 8.846331010D-08-2.164222399D-11 0.000000000D+00-1.593259482D+05 1.921766907D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31261.009 + 7.502218840D+06-3.187230000D+04 6.390435250D+01-4.660034940D-03 7.608925600D-07 +-7.254204290D-11 3.004852044D-15 0.000000000D+00 5.962812210D+04-3.823039410D+02 +C3H9P_M C3H7PH2 HF298=-12.927+/-2 kcal Burcat G3B3 + 3 T 7/16 C 3.00H 9.00P 1.00 0.00 0.00 0 76.0773210 -54086.568 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18563.316 +-4.821084320D+03 4.346617160D+02-1.115200001D+01 2.410475624D-01-1.492653734D-03 + 4.906039140D-06-6.135443510D-09 0.000000000D+00-1.001761013D+04 6.750506980D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18563.316 +-3.351320700D+05 6.245649080D+03-3.974615650D+01 1.627783910D-01-1.941803340D-04 + 1.245030067D-07-3.282997770D-11 0.000000000D+00-3.711395410D+04 2.439261191D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18563.316 + 5.516030090D+06-2.533094009D+04 4.970706920D+01-4.064312280D-03 6.640638590D-07 +-5.863053860D-11 2.166268053D-15 0.000000000D+00 1.404545324D+05-2.999128669D+02 +C3H9P+_M C3H7PH2+ HF298=805.470+/-8 kJ Burcat G3B3 Thermal Electron + 2 T 7/16 C 3.00H 9.00P 1.00E -1.00 0.00 0 76.0767724 805470.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19362.085 + 3.358392150D+05-2.071531147D+03 1.308816897D+00 6.513368890D-02-7.109231330D-05 + 4.450280160D-08-1.171169736D-11 0.000000000D+00 1.070648486D+05 1.074364241D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19362.085 + 6.380352090D+06-2.694558109D+04 5.074367680D+01-4.457486870D-03 7.507780580D-07 +-6.878514790D-11 2.650902836D-15 0.000000000D+00 2.551462692D+05-3.069938270D+02 +C3H9P-_M C3H7PH2- HF298=104.428+/-8 kJ Burcat G3B3 Thermal electron + 2 T 7/16 C 3.00H 9.00P 1.00E 1.00 0.00 0 76.0778696 104428.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25510.259 +-2.909930724D+04 1.421857698D+03-3.959017500D+00 6.117522100D-02-5.470801000D-05 + 2.997968248D-08-7.393322550D-12 0.000000000D+00 3.249880120D+03 5.787691030D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25510.259 + 6.924913370D+06-2.801052862D+04 5.165834860D+01-4.850291960D-03 8.411173220D-07 +-7.939742230D-11 3.150387966D-15 0.000000000D+00 1.784301048D+05-3.058480997D+02 +C3H9P_M TriMethylPhosphonium (CH3)3P HF298=-23.142+/-2 kcal Burcat G3B3 + 3 T 7/16 C 3.00H 9.00P 1.00 0.00 0.00 0 76.0773210 -96826.128 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20068.708 +-3.326377270D+03 4.464610310D+02-1.476554037D+01 3.199715860D-01-2.083075021D-03 + 7.073264620D-06-9.283930680D-09 0.000000000D+00-1.525374439D+04 7.658604600D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20068.708 +-2.070804768D+05 3.834458190D+03-2.281550739D+01 1.167910501D-01-1.353937948D-04 + 8.778815960D-08-2.361602046D-11 0.000000000D+00-3.154188111D+04 1.502366796D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20068.708 + 7.562041300D+06-3.026462846D+04 5.321009140D+01-4.902450420D-03 8.525390030D-07 +-7.939198470D-11 3.064169115D-15 0.000000000D+00 1.684241643D+05-3.281893310D+02 +C3H9P+_M (CH3)3P+ HF298=671.43+/-8 kJ Burcat G3B3 THERMAL Electron + 2 T 7/16 C 3.00H 9.00P 1.00E -1.00 0.00 0 76.0767724 671430.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21336.803 + 1.314165096D+05-3.160700065D+02-4.474900570D-01 5.861961790D-02-6.046265400D-05 + 3.796814000D-08-1.018872422D-11 0.000000000D+00 8.098754290D+04 2.705486591D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21336.803 + 7.948045950D+06-3.021366385D+04 5.171867080D+01-4.938078540D-03 8.680299720D-07 +-8.198612280D-11 3.217852000D-15 0.000000000D+00 2.619727033D+05-3.162577420D+02 +C3H9P-_M (CH3)3P- HF298=106.98+/-8 kJ Burcat G3B3 THERMAL Electron + 2 T 7/16 C 3.00H 9.00P 1.00E 1.00 0.00 0 76.0778696 106980.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25596.524 + 8.590500290D+04-8.503150450D+02 1.013250648D+01 2.966593108D-02-2.335643082D-05 + 1.459097189D-08-4.343499820D-12 0.000000000D+00 1.383954734D+04-2.445918204D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25596.524 + 8.020735700D+06-2.944313300D+04 5.146665600D+01-4.911572670D-03 8.723236870D-07 +-8.324145330D-11 3.300347700D-15 0.000000000D+00 1.899641114D+05-3.083429434D+02 +C3H9Sb_M SB(CH3)3 HF298=9.2+/-1.03 kcal Allendorf BAC/MP4 + 3 T04/09 SB 1.00C 3.00H 9.00 0.00 0.00 0 166.8635600 38492.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 + 1.519176061D+04-9.020394760D+02 1.980947782D+01-3.587037120D-02-1.058681537D-04 + 1.413212273D-06-2.726864709D-09 0.000000000D+00 4.916475870D+03-6.414957930D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 +-1.310354709D+05 2.643061662D+03-1.294091049D+01 8.839930380D-02-9.883734670D-05 + 6.458349930D-08-1.784826968D-11 0.000000000D+00-1.018572141D+04 1.027882228D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 + 7.026666150D+06-2.861661717D+04 5.185531620D+01-5.286560310D-03 9.834324640D-07 +-9.797843080D-11 4.043507180D-15 0.000000000D+00 1.742792108D+05-3.116161934D+02 +C3H9Si_M TriMethylSilyl (CH3)3Si radical HF298=5.777+/-2. kcal Burcat G3B3 + 3 T 1/16 C 3.00H 9.00SI 1.00 0.00 0.00 0 73.1890600 24175.152 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20568.493 +-4.278643640D+03 4.914965800D+02-1.494623566D+01 3.042425759D-01-1.920330488D-03 + 6.617380070D-06-8.886442870D-09 0.000000000D+00-9.343985980D+02 7.935232570D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20568.493 +-1.998718029D+05 3.838069830D+03-2.550295501D+01 1.381031499D-01-1.762581792D-04 + 1.188933363D-07-3.233737390D-11 0.000000000D+00-1.682756672D+04 1.617072217D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20568.493 + 5.988902880D+06-2.422601617D+04 4.768464940D+01-3.405803320D-03 5.373585290D-07 +-4.439179200D-11 1.476564615D-15 0.000000000D+00 1.451227344D+05-2.841521566D+02 +C3H10Si_M TriMethylSilan (CH3)3SiH HF298=-36.614+/-2. kcal Burcat G3B3 + 3 T 1/16 C 3.00H 10.00SI 1.00 0.00 0.00 0 74.1970000 -153192.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20891.383 +-4.644912200D+03 5.123358280D+02-1.522334359D+01 3.025670161D-01-1.895576581D-03 + 6.577068030D-06-8.859503080D-09 0.000000000D+00-2.237978986D+04 8.017853970D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20891.383 +-1.753129278D+05 3.603431560D+03-2.567768885D+01 1.436270648D-01-1.812019979D-04 + 1.215984440D-07-3.304644620D-11 0.000000000D+00-3.689543900D+04 1.600756087D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20891.383 + 6.288835350D+06-2.628268166D+04 5.203441530D+01-3.898957520D-03 6.394601080D-07 +-5.555296230D-11 1.975652324D-15 0.000000000D+00 1.352555682D+05-3.145001081D+02 + +C3N2O Oxopropanedinitrile NC-CO-NC Dorofeeva JPCRD 30 (2001), 475 + 3 T 6/03 C 3.00N 2.00O 1.00 0.00 0.00 0 80.0449800 247500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 + 1.106828425D+03-1.270765414D+00 1.295396539D+00 7.142037700D-02-3.719963670D-04 + 1.316783755D-06-1.925180791D-09 0.000000000D+00 2.779739761D+04 1.727475329D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 + 1.114948240D+05-1.954611762D+03 1.613087532D+01-7.946973790D-03 1.828836751D-05 +-1.491342666D-08 4.309553790D-12 0.000000000D+00 3.668744160D+04-5.886800480D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 + 7.616487860D+05-5.246839540D+03 1.962876136D+01-1.382603243D-03 2.960423127D-07 +-3.325036290D-11 1.519880587D-15 0.000000000D+00 5.643843250D+04-8.744895460D+01 +C3N3P_M P(CN)3 Phosphorous Tricyanid HF298=113.222+/-2 kcal Burcat G3B3 + 3 T 7/16 C 3.00N 3.00P 1.00 0.00 0.00 0 109.0260810 473720.848 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21813.479 + 1.863885464D+03-1.944278940D+02 9.893129380D+00-5.783257440D-02 7.356586730D-04 +-2.712933008D-06 3.528085320D-09 0.000000000D+00 5.492099160D+04-1.349570745D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21813.479 + 2.485900097D+05-4.508567400D+03 3.340841320D+01-4.156117690D-02 5.708181580D-05 +-3.719638000D-08 9.436797150D-12 0.000000000D+00 7.494825490D+04-1.519843457D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21813.479 + 1.267221711D+06-6.277283540D+03 2.317295040D+01-1.541825926D-03 3.223712390D-07 +-3.554320130D-11 1.601214835D-15 0.000000000D+00 8.992717700D+04-1.042074491D+02 +C3N3P+_M P(CN)3+ cation HF298=1599.627+/-8 kcal Burcat G3B3 Thermal Electron + 2 T 7/16 C 3.00N 3.00P 1.00E -1.00 0.00 0 109.0255324 1599627.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22588.898 + 1.235245103D+05-2.850187244D+03 2.595039585D+01-2.533850092D-02 3.873802390D-05 +-2.659824007D-08 6.950220110D-12 0.000000000D+00 2.021394715D+05-1.072351152D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22588.898 + 1.077056196D+06-5.821394840D+03 2.288979220D+01-1.439296720D-03 3.006676804D-07 +-3.307366560D-11 1.485267635D-15 0.000000000D+00 2.222892871D+05-1.003860538D+02 +C3N3P-_M anion P(CN)3- HF298=315.715+/-8 kJ Burcat G3B3 thermal electron + 2 T 9/16 C 3.00N 3.00P 1.00E 1.00 0.00 0 109.0266296 315715.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23939.533 + 1.425596776D+03-1.658577295D+03 2.302844004D+01-2.106722769D-02 3.536721460D-05 +-2.530740564D-08 6.777088440D-12 0.000000000D+00 4.123104490D+04-8.789244040D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23939.533 + 1.049189169D+06-5.477348630D+03 2.268016993D+01-1.367444915D-03 2.865713609D-07 +-3.160070961D-11 1.421849377D-15 0.000000000D+00 6.588605490D+04-9.767237810D+01 +C3O2_M Carbon Suboxide OCCCO HF298=-95.59+/-1.4 kJ ATcT C 2011 + 3 T 8/11 C 3.00O 2.00 0.00 0.00 0.00 0 68.0309000 -95590.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15084.983 + 5.889578980D+03-4.633238590D+02 1.774351457D+01-1.611328605D-01 1.053443410D-03 +-2.983374861D-06 3.222681050D-09 0.000000000D+00-1.189425028D+04-4.810309250D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15084.983 + 1.619408959D+05-2.585602410D+03 1.832918155D+01-1.872943780D-02 3.107822742D-05 +-2.280460220D-08 6.308268690D-12 0.000000000D+00-1.086763333D+03-7.450857910D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15084.983 + 7.740812170D+05-4.823312940D+03 1.683563413D+01-1.271750290D-03 2.725671509D-07 +-3.064533962D-11 1.402204166D-15 0.000000000D+00 1.358407488D+04-7.419261910D+01 +C3O2+_M O=C=C=C=O+ HF298=935.95+/-1.4 kJ ATcT C 2011 + 2 T10/11 C 3.00O 2.00E -1.00 0.00 0.00 0 68.0303514 935950.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14816.276 + 2.005952373D+04-1.122726244D+03 1.270343681D+01-6.860583040D-03 1.682417284D-05 +-1.370541197D-08 3.919735660D-12 0.000000000D+00 1.154263858D+05-4.172280730D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14816.276 + 7.318626980D+05-4.658532390D+03 1.667051224D+01-1.189803411D-03 2.512556857D-07 +-2.787115667D-11 1.259889561D-15 0.000000000D+00 1.366488230D+05-7.327018050D+01 +C4_M singlet HF0=250.13+/-2 kcal Karton Martin Mol. Phys 2009 + 3 T05/09 C 4.00 0.00 0.00 0.00 0.00 0 48.0428000 1055712.532 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 +-9.291357190D+01 6.020243140D+01 5.242992050D-03 6.458780520D-02-2.899179675D-04 + 7.403355730D-07-8.080073270D-10 0.000000000D+00 1.252328368D+05 1.842631777D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 + 4.161208620D+02-2.817289621D+02 7.061245930D+00 2.307965634D-03 4.434644680D-06 +-6.381933470D-09 2.324953849D-12 0.000000000D+00 1.263433247D+05-1.242588973D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 + 2.938801765D+05-2.622297170D+03 1.239419187D+01-7.462565950D-04 1.639611385D-07 +-1.878808461D-11 8.724375270D-16 0.000000000D+00 1.392966174D+05-4.780887550D+01 +C4_M triplet HF0=251.06+/-2. kcal Karton Martin Mol Phys 2009 + 3 T05/09 C 4.00 0.00 0.00 0.00 0.00 0 48.0428000 1059719.775 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 + 5.015208300D+02 3.824013720D+00 1.883820799D+00 3.562520380D-02-5.961720340D-05 +-1.297473416D-07 4.442418350D-10 0.000000000D+00 1.258673505D+05 1.236131784D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 + 8.356619600D+03-4.347056410D+02 8.174341140D+00-4.780379060D-04 6.343856340D-06 +-5.185214840D-09 1.403960142D-12 0.000000000D+00 1.274966767D+05-1.731591824D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 + 2.922714890D+06-1.044693202D+04 1.974901369D+01-2.908140657D-03 5.812335590D-07 +-6.879430830D-11 3.460708440D-15 0.000000000D+00 1.901352924D+05-1.018699054D+02 +C4CL2_M Dichloro-Diacetylene ClCC-CCCl Burcat G3B3 calc HF298=108.411 kcal + 3 A04/05 C 4.00CL 2.00 0.00 0.00 0.00 0 118.9482000 453591.624 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 +-2.609261215D+03 1.853503944D+02-2.157459901D+00 1.078035970D-01-4.177249360D-04 + 9.716246920D-07-1.013697840D-09 0.000000000D+00 5.158763450D+04 3.112717121D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 + 1.017685461D+05-2.025895649D+03 1.868035128D+01-9.772494790D-03 1.631803051D-05 +-1.139406519D-08 2.941914478D-12 0.000000000D+00 6.118006110D+04-7.198058680D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 + 7.505794120D+05-4.507191980D+03 1.951527964D+01-1.118953160D-03 2.346493248D-07 +-2.592351970D-11 1.169459977D-15 0.000000000D+00 7.691460120D+04-8.357100380D+01 +C4CL6_M PerChloroButadiene Cl2C=CCl-CCl=CCl2 HF298=-1.723+/-8. kcal Burcat G3B3 + 3 T05/08 C 4.00CL 6.00 0.00 0.00 0.00 0 260.7590000 -7209.032 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 +-2.657998914D+03 1.525687449D+02 4.298140640D-01 1.185744300D-01-2.936664876D-04 + 3.642193220D-07-5.909688410D-11 0.000000000D+00-5.234459040D+03 2.801995520D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 + 8.378495530D+04-1.619547351D+03 1.662677118D+01 3.400900210D-02-4.287100070D-05 + 2.672159487D-08-6.723490980D-12 0.000000000D+00 2.501765579D+03-5.280048710D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 +-5.233425850D+05-2.477661500D+03 2.979607105D+01-7.052264400D-04 1.539870069D-07 +-1.752146687D-11 8.080074300D-16 0.000000000D+00 3.008351700D+03-1.244987670D+02 +C4D6_M 1,3-butadiene d6 HF298=15.52+/-2.5 kcal Burcat G3B3 + 3 T10/13 C 4.00D 6.00 0.00 0.00 0.00 0 60.1274120 64935.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17385.567 +-1.344078258D+03 7.221445260D+01 2.527812089D+00 2.743693142D-02-5.686886620D-05 + 3.854963210D-07-6.284316440D-10 0.000000000D+00 5.463548590D+03 1.515274447D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17385.567 + 1.399978152D+05-1.515409361D+03 6.262680340D+00 3.484900330D-02-2.773516939D-05 + 1.318094877D-08-3.141513172D-12 0.000000000D+00 1.371799551D+04-1.212948162D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17385.567 + 1.976562926D+06-1.397847361D+04 3.686526130D+01-3.480699170D-03 7.380328900D-07 +-8.404875170D-11 3.902591000D-15 0.000000000D+00 8.340472760D+04-2.073409904D+02 +C4F2_M Perfluoro-Diacetylene FCC-CCF Burcat G3B3 calc HF298=51.46 kcal + 3 A04/05 C 4.00F 2.00 0.00 0.00 0.00 0 86.0396064 215308.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 +-3.270726780D+03 1.765751474D+02-3.898932430D-01 4.601703450D-02 1.315068181D-04 +-1.117689095D-06 1.925592266D-09 0.000000000D+00 2.309996510D+04 2.478440838D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 + 7.498069280D+04-1.757904627D+03 1.692932173D+01-7.670440810D-03 1.558835654D-05 +-1.182804891D-08 3.244497750D-12 0.000000000D+00 3.134041823D+04-6.479670460D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 + 9.777651230D+05-5.403751610D+03 2.008029231D+01-1.320259148D-03 2.757274868D-07 +-3.037983780D-11 1.368058130D-15 0.000000000D+00 5.390517840D+04-9.157293410D+01 +C4F6_M Perfluoro 1,3-butadiene HF298=-240. kcal Atkinson Stedeman JCSoc 1962,512 + 3 T 3/10 C 4.00F 6.00 0.00 0.00 0.00 0 162.0332192 -1004160.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 +-2.006195291D+03 1.399321290D+02 1.593847167D+00 1.258476432D-02 5.168924350D-04 +-2.299302592D-06 3.244174690D-09 0.000000000D+00-1.241512614D+05 2.607321078D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 + 5.152166670D+04-1.179006454D+03 9.854133280D+00 4.284127800D-02-4.367446660D-05 + 2.129745544D-08-4.085809050D-12 0.000000000D+00-1.183781607D+05-2.334692852D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 +-1.174820177D+06-2.732946634D+03 3.026212061D+01-1.598426987D-03 3.955404720D-07 +-4.873431080D-11 2.373296133D-15 0.000000000D+00-1.172294903D+05-1.379893694D+02 +C4F6_M PerfluoroCycloButene HF298=-289.4 kcal Atkinson Stedeman JCSoc 1962,512 + 3 T 3/10 C 4.00F 6.00 0.00 0.00 0.00 0 162.0332192 -1210849.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 + 2.643849424D+03-7.923782200D+01 1.687262815D+00 9.612614580D-02-3.170587700D-04 + 7.623950450D-07-8.262748700D-10 0.000000000D+00-1.482673861D+05 1.605285102D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 +-1.755434606D+05 2.656362325D+03-1.147697221D+01 9.630894050D-02-1.127138984D-04 + 6.665882340D-08-1.599174367D-11 0.000000000D+00-1.613416926D+05 9.465953240D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 +-6.107381430D+05-4.252415290D+03 3.112799849D+01-1.242950644D-03 2.740443140D-07 +-3.142898989D-11 1.458721162D-15 0.000000000D+00-1.320704923D+05-1.474818505D+02 +C4H_M HF298=780.+/-15. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197 (1992) 53 + 3 T11/07 C 4.00H 1.00 0.00 0.00 0.00 0 49.0507400 780000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 + 2.683710626D+03-1.220076900D+02 5.105693460D+00-9.715024310D-03 1.612674635D-04 +-3.740771810D-07 1.737836731D-10 0.000000000D+00 9.265380340D+04-8.883064060D-03 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 + 1.646428324D+05-2.708052973D+03 1.831020148D+01-1.677919715D-02 2.341628855D-05 +-1.455695475D-08 3.446236870D-12 0.000000000D+00 1.049003661D+05-7.759702220D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 + 1.461934152D+06-6.242989640D+03 1.700832496D+01-1.121645872D-03 2.072685253D-07 +-2.057508361D-11 8.478189300D-16 0.000000000D+00 1.288805587D+05-7.952742270D+01 +C4H2_M 1,3-Butadiyne HF298=460.365+/-0.85 kJ Ruscic ATcT C 2011 + 3 T 2/16 C 4.00H 2.00 0.00 0.00 0.00 0 50.0586800 460365.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.174 + 4.680354330D+03-2.591346117D+02 8.775108450D+00-5.751115710D-02 4.672165600D-04 +-1.180138562D-06 9.621753600D-10 0.000000000D+00 5.454727730D+04-1.594011548D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.174 + 2.331851136D+05-3.706046890D+03 2.253101750D+01-1.889758625D-02 2.311389001D-05 +-1.224928713D-08 2.370230241D-12 0.000000000D+00 7.120772870D+04-1.047726493D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.174 + 2.236851856D+06-8.732391080D+03 2.099602069D+01-1.302876553D-03 2.162276598D-07 +-1.912757283D-11 6.975727880D-16 0.000000000D+00 1.057187137D+05-1.078239930D+02 +C4H2+_M DiAcetylene cation HF298=1447.72+/-0.9 kJ REF=ATcT C 2011 + 2 T08/11 C 4.00H 2.00E -1.00 0.00 0.00 0 50.0581314 1447720.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13262.175 + 3.530901270D+05-4.639207440D+03 2.379471071D+01-2.007989059D-02 2.467228501D-05 +-1.398570070D-08 3.089622299D-12 0.000000000D+00 1.953426020D+05-1.147923130D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13262.175 + 2.257297798D+06-9.019352490D+03 2.108621642D+01-1.318870182D-03 2.182483001D-07 +-1.934025262D-11 7.098356950D-16 0.000000000D+00 2.261093018D+05-1.099279659D+02 +C4H2N2_M Fumaronitrile NC-CH=CH-CN Burcat G3B3 HF298=331.+/-3 kJ HF0=334.46 kJ + 3 T05/04 C 4.00H 2.00N 2.00 0.00 0.00 0 78.0721600 330996.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 + 4.340575560D+03-2.980952506D+02 1.085108876D+01-6.087984600D-02 5.325465110D-04 +-1.729666313D-06 2.211144541D-09 0.000000000D+00 3.867471070D+04-2.020171633D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 +-9.558678590D+03 3.620883320D+02-3.958081330D-01 4.440963800D-02-5.007928530D-05 + 3.184600580D-08-8.544938480D-12 0.000000000D+00 3.624206590D+04 2.930021875D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 + 2.450846353D+06-1.179298016D+04 2.875113946D+01-2.191452299D-03 4.099881980D-07 +-4.110769760D-11 1.707693852D-15 0.000000000D+00 1.062529984D+05-1.531157985D+02 +C4H2S_M 1,1-thio-bisEthynyl HCC-S-CCH HF298=127.385+/-2 kcal Burcat G3B3 + 3 T 4/14 C 4.00H 2.00S 1.00 0.00 0.00 0 82.1246800 532978.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.660 +-9.318297480D+02 4.953390680D+01 3.093110254D+00 5.114288100D-03 2.502709666D-04 +-8.882494720D-07 9.647254050D-10 0.000000000D+00 6.175865600D+04 1.335646647D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.660 + 2.585852868D+05-4.254543070D+03 2.723694544D+01-2.302835036D-02 2.682715716D-05 +-1.398557149D-08 2.719561254D-12 0.000000000D+00 8.190240610D+04-1.246908199D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.660 + 2.288745981D+06-8.647608370D+03 2.302108345D+01-1.020342292D-03 1.412692263D-07 +-9.588860790D-12 2.250755713D-16 0.000000000D+00 1.134358123D+05-1.115905529D+02 +C4H3_M E,1-butene-3yne-1yl Radical Burcat G3B3 calc HF298=129.81 kcal + 3 T06/04 C 4.00H 3.00 0.00 0.00 0.00 0 51.0666200 543104.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 + 1.255622383D+03-5.634804110D+01 4.821556600D+00-8.950489750D-03 1.342900905D-04 +-1.589793358D-07-1.517129681D-10 0.000000000D+00 6.380261370D+04 4.631415600D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 + 1.156433024D+05-1.454953016D+03 7.335993470D+00 2.387528316D-02-3.170362770D-05 + 2.379663792D-08-7.161490660D-12 0.000000000D+00 7.098569060D+04-1.804455120D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 + 2.754301124D+06-1.117359229D+04 2.452419326D+01-1.518164983D-03 2.351337444D-07 +-1.899825951D-11 6.138890240D-16 0.000000000D+00 1.301420887D+05-1.296036527D+02 +C4H3_M i-1-butene-3yne-2-yl Burcat G3B3 calc HF298=119.94 kcal + 3 T06/04 C 4.00H 3.00 0.00 0.00 0.00 0 51.0666200 501828.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 + 3.935550970D+03-2.586739722D+02 9.344211360D+00-2.885523408D-02 2.215530567D-04 +-5.285279800D-07 4.740818230D-10 0.000000000D+00 5.920439580D+04-1.486322992D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 + 5.290631900D+04-6.759510050D+02 6.608856810D+00 1.974156062D-02-2.089290359D-05 + 1.410076481D-08-4.093159670D-12 0.000000000D+00 6.169532500D+04-7.970883690D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 + 2.900499871D+06-1.153996494D+04 2.494375975D+01-1.724471893D-03 2.867552101D-07 +-2.543447656D-11 9.307659690D-16 0.000000000D+00 1.276398270D+05-1.295027098D+02 +C4H4_M 1-butene-3yne CH2=CH-CCH Burcat G3B3 calc HF298=68.80 kcal HF0=70.37 kcal + 3 T06/04 C 4.00H 4.00 0.00 0.00 0.00 0 52.0745600 287859.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 + 2.343541723D+02 1.621359434D+01 2.810600802D+00 1.797450191D-02-4.018087580D-05 + 3.422632830D-07-6.643775120D-10 0.000000000D+00 3.288229680D+04 1.210279809D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 + 6.782249670D+03 3.865120400D+02-3.947149200D+00 5.350389380D-02-6.584167990D-05 + 4.476703120D-08-1.244989595D-11 0.000000000D+00 3.173974370D+04 4.378073320D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 + 3.666653130D+06-1.489937021D+04 2.942062642D+01-2.060279355D-03 3.236552160D-07 +-2.667851899D-11 8.875351060D-16 0.000000000D+00 1.220582183D+05-1.658715955D+02 +C4H4_M Cyclobutadiene HF298=431.722 kJ Burcat G3B3 calc. + 3 T10/06 C 4.00H 4.00 0.00 0.00 0.00 0 52.0745600 431722.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 + 2.908592855D+03-1.964091189D+02 9.126653510D+00-6.374228130D-02 3.662578010D-04 +-7.543434510D-07 6.427356460D-10 0.000000000D+00 5.112110690D+04-1.430749704D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 +-6.203494370D+04 1.886305094D+03-1.537729019D+01 8.053519380D-02-1.002319371D-04 + 6.769285850D-08-1.866118501D-11 0.000000000D+00 4.273423510D+04 1.036707119D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 + 4.059217750D+06-1.697453164D+04 3.092925522D+01-2.639930204D-03 4.466856790D-07 +-4.028550710D-11 1.498838198D-15 0.000000000D+00 1.520637572D+05-1.822559257D+02 +C4H4N_M Pyridyl Radical N* HF298=69.719+/-2 kcal Burcat G3B3 + 3 T 7/14 C 4.00H 4.00N 1.00 0.00 0.00 0 66.0813000 291704.296 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12749.969 + 2.861505125D+03-1.943803649D+02 9.092252000D+00-6.289831260D-02 3.449133290D-04 +-5.460117200D-07 3.074919447D-10 0.000000000D+00 3.417846630D+04-1.174477978D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12749.969 +-1.290150948D+05 3.459304970D+03-2.910963928D+01 1.330281541D-01-1.727839900D-04 + 1.158635601D-07-3.127256493D-11 0.000000000D+00 1.902000472D+04 1.768200915D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12749.969 + 2.666424885D+06-1.383905271D+04 3.182615930D+01-1.859080725D-03 2.828441691D-07 +-2.216536960D-11 6.801889030D-16 0.000000000D+00 1.128439228D+05-1.808460490D+02 +C4H4N-_M Pyridyl Radical N* anion HF298=19.463+/-2 kcal Burcat G3B3 + 2 T 7/14 C 4.00H 4.00N 1.00E 1.00 0.00 0 66.0818486 81433.192 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12440.568 + 3.989905160D+05-2.874915567D+03 1.347801678D+00 5.611989720D-02-6.808441500D-05 + 4.336727380D-08-1.121348163D-11 0.000000000D+00 2.513734900D+04 3.690525680D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12440.568 + 2.986809737D+06-1.510023235D+04 3.338619200D+01-2.650464864D-03 4.845251700D-07 +-4.762339290D-11 1.944702635D-15 0.000000000D+00 9.527578110D+04-1.924005736D+02 +C4H4N2_M PYRAZINE Melius PJ11 HF298=47.0+/-0.3 kcal Pedley et al 1986 + 3 T 9/96 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 195811.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 +-5.498695530D+02 1.087747161D+01 4.648737280D+00-2.341070720D-02 2.391308741D-04 +-6.092668480D-07 8.345947010D-10 0.000000000D+00 2.185363151D+04 7.407066150D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 +-2.091869958D+05 4.656358450D+03-3.549182180D+01 1.501031157D-01-1.866307766D-04 + 1.211532557D-07-3.201594570D-11 0.000000000D+00 1.653708132D+03 2.129152540D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 + 2.500867764D+06-1.532239227D+04 3.672066590D+01-2.802805295D-03 5.177406920D-07 +-5.117191440D-11 2.093885536D-15 0.000000000D+00 1.081272163D+05-2.128060341D+02 + +C4H4N2 PYRIMIDINE MELIUS PI11 HF298=47.0+/-0.2 kcal Pedley et al 1986 + 3 T 9/96 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 196648.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 +-1.228047407D+03 5.660945200D+01 3.489031630D+00-1.001539749D-02 1.702602593D-04 +-4.433314830D-07 6.655084420D-10 0.000000000D+00 2.180057554D+04 1.212972836D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 +-2.385860580D+05 5.039051920D+03-3.704551470D+01 1.524165434D-01-1.880049736D-04 + 1.212022888D-07-3.184454840D-11 0.000000000D+00-1.523144828D+02 2.222922906D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 + 2.538935309D+06-1.548660927D+04 3.684898480D+01-2.856791717D-03 5.302419300D-07 +-5.266512930D-11 2.165543086D-15 0.000000000D+00 1.092529432D+05-2.138273620D+02 +C4H4N2_M Succinonitrile NC-CH2-CH2-CN PM3 HF298 Webbook 2003 + 3 T12/03 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 209700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 + 4.505268970D+02-8.288287760D+01 7.446842740D+00-3.578259560D-02 4.577077870D-04 +-1.725127083D-06 2.611842523D-09 0.000000000D+00 2.322560659D+04-3.097776474D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 +-9.215833790D+04 2.336997580D+03-1.673201461D+01 1.026691052D-01-1.324190694D-04 + 9.100734000D-08-2.544785944D-11 0.000000000D+00 1.302400950D+04 1.162753628D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 + 3.102877055D+06-1.581993604D+04 3.680007960D+01-3.344952850D-03 6.481278990D-07 +-6.667914250D-11 2.824566892D-15 0.000000000D+00 1.144402693D+05-2.065948646D+02 +C4H4N2O2_M Uracil HF298=-301.5+/-2.5 kJ Dorofeeva & Vogt JCED 54,2009,1348 + 3 T07/12 C 4.00H 4.00O 2.00N 2.00 0.00 0 112.0868400 -301500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18847.314 + 7.260583300D+03-4.945018550D+02 1.621567676D+01-1.392608085D-01 1.007066991D-03 +-2.752285799D-06 2.972311369D-09 0.000000000D+00-3.691849970D+04-3.890633180D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18847.314 +-7.821441790D+04 2.033706224D+03-1.732376752D+01 1.149844235D-01-1.358545327D-04 + 8.434575490D-08-2.141297947D-11 0.000000000D+00-4.701340280D+04 1.160114142D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18847.314 + 3.090188670D+06-1.685848204D+04 4.253525150D+01-2.438492503D-03 3.995912520D-07 +-3.492472310D-11 1.258363830D-15 0.000000000D+00 5.690433350D+04-2.427188394D+02 +C4H4O_M Furan Cy HF298=-8.164 kcal Burcat G3B3 + 3 T05/10 C 4.00H 4.00O 1.00 0.00 0.00 0 68.0739600 -34158.176 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 + 2.027182007D+03-1.182720651D+02 6.420078880D+00-1.747451755D-02-3.522623290D-05 + 8.507475570D-07-1.582570795D-09 0.000000000D+00-5.188905180D+03-2.436258031D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 +-1.233350855D+05 3.590350470D+03-3.109568367D+01 1.390267753D-01-1.813142598D-04 + 1.221030900D-07-3.311779510D-11 0.000000000D+00-2.051018818D+04 1.862550152D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 + 2.522253011D+06-1.386421148D+04 3.216875390D+01-2.067944669D-03 3.385060840D-07 +-2.924485806D-11 1.030100915D-15 0.000000000D+00 7.334856150D+04-1.841925963D+02 +1,4-C4H4O_M Vinyl-Ketene H2C=CH-CH=C=O Burcat G3B3 calc HF298=22.72 kJ + 3 A 1/05 C 4.00H 4.00O 1.00 0.00 0.00 0 68.0739600 22719.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 + 6.587128700D+03-4.137263180D+02 1.308130208D+01-8.775595430D-02 6.103438440D-04 +-1.684731548D-06 1.882080875D-09 0.000000000D+00 2.167434693D+03-2.847362678D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 +-6.290158270D+04 1.444509160D+03-9.153210070D+00 6.929900210D-02-7.901783960D-05 + 4.982065040D-08-1.316223763D-11 0.000000000D+00-5.453954370D+03 7.626331070D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 + 3.148263975D+06-1.546380196D+04 3.419081660D+01-3.245769870D-03 5.955510510D-07 +-5.959028350D-11 2.503239617D-15 0.000000000D+00 9.078336100D+04-1.923757084D+02 +C4H4O2_M cyclo 1,4-Dioxin HF298=-20.684+/-2. kcal REF=Burcat G3B3 + 3 T08/10 C 4.00H 4.00O 2.00 0.00 0.00 0 84.0733600 -86541.856 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 + 3.587047570D+03-2.850680893D+02 1.226913286D+01-9.463590450D-02 5.946644370D-04 +-1.393088564D-06 1.395999154D-09 0.000000000D+00-1.137367771D+04-2.524184136D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 +-1.017212876D+05 2.885878916D+03-2.429734223D+01 1.237532712D-01-1.558436556D-04 + 1.024372783D-07-2.729443607D-11 0.000000000D+00-2.426115611D+04 1.509509047D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 + 2.937896136D+06-1.530845505D+04 3.580599260D+01-2.228032034D-03 3.618731910D-07 +-3.109293417D-11 1.091451026D-15 0.000000000D+00 7.543726230D+04-2.056919682D+02 +C4H4O4_M Fumaric acid HOC(O)CH=CHC(O)OH trans HF298=-166.460 kcal Burcat G3B3 calc + 3 T04/08 C 4.00H 4.00O 4.00 0.00 0.00 0 116.0721600 -696468.640 + 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 + 4.205614480D+00 3.502205810D-02-2.813846181D-04 2.327788008D-06-5.208664180D-09 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-8.635649110D+04 1.269959599D+01 + 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 +-1.708881468D-01 6.155538090D-02-5.140264580D-05 2.040495892D-08-2.649451694D-12 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-8.603537400D+04 3.005200743D+01 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 + 1.634783489D+01 1.747020884D-02-7.283223750D-06 1.283936606D-09-8.140239740D-14 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-9.095133930D+04-5.629816600D+01 +C4H4S_M Thiophene HF298=27.715 kcal Burcat G3B3 + 3 T11/08 C 4.00H 4.00S 1.00 0.00 0.00 0 84.1405600 115959.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 + 3.872610560D+03-2.632961033D+02 1.094392903D+01-8.734691680D-02 5.012464760D-04 +-9.292262190D-07 6.233921720D-10 0.000000000D+00 1.319924662D+04-1.890508081D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 +-1.742415248D+04 1.710827837D+03-1.963665274D+01 1.132394117D-01-1.511892914D-04 + 1.040098065D-07-2.869662151D-11 0.000000000D+00 6.105885420D+03 1.231619459D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 + 2.496805237D+06-1.326017060D+04 3.186971070D+01-1.984262616D-03 3.250825840D-07 +-2.809927172D-11 9.899726140D-16 0.000000000D+00 8.790674490D+04-1.793739056D+02 +C4H5_M E n-1,3-Butadiene 1-yl Burcat G3B3 calc HF298=86.84 kcal + 3 T05/04 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 363338.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 +-1.391259008D+03 6.245740360D+01 3.072516301D+00 1.870925652D-02-1.845916599D-05 + 7.909628650D-08-2.485035744D-11 0.000000000D+00 4.161526530D+04 1.382190377D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 +-1.346273329D+05 2.765376947D+03-1.759517455D+01 8.936295250D-02-1.082166972D-04 + 7.087238290D-08-1.900769293D-11 0.000000000D+00 2.959089268D+04 1.228590407D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 + 4.107255700D+06-1.725446996D+04 3.337023480D+01-2.572019902D-03 4.348032990D-07 +-4.089464630D-11 1.611212430D-15 0.000000000D+00 1.448363474D+05-1.906017847D+02 +C4H5_M 1,3-Butadiene-2-yl Burcat G3B3 calc HF298=75.34+/-2. kcal + 3 T05/04 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 315222.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 + 2.326980970D+03-8.885312870D+01 4.284178130D+00 1.589863169D-02-5.869259240D-05 + 4.432260860D-07-7.750272480D-10 0.000000000D+00 3.644858490D+04 5.675832990D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 +-6.819849320D+04 1.704746211D+03-1.225013082D+01 7.944279440D-02-9.793992640D-05 + 6.562852330D-08-1.797072927D-11 0.000000000D+00 2.883612454D+04 9.014649590D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 + 4.176927600D+06-1.743541480D+04 3.403353400D+01-2.627393910D-03 4.366104600D-07 +-3.858756370D-11 1.402997978D-15 0.000000000D+00 1.400784006D+05-1.963094084D+02 +C4H5_M 1-Butayn-3-yl radical HCC-*CH-CH3 Burcat G3B3 calc HF298=76.107+/-2 kcal + 3 T10/06 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 318431.688 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 +-3.019913365D+03 2.121020821D+02-1.339361197D+00 4.972956250D-02-2.600170964D-05 +-2.085335063D-07 4.497074070D-10 0.000000000D+00 3.569963100D+04 3.095272713D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 +-9.444714610D+04 1.473884393D+03-6.849270930D+00 5.797307110D-02-6.047931180D-05 + 3.528217200D-08-8.695133550D-12 0.000000000D+00 2.951803522D+04 6.388608490D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 + 3.661303180D+06-1.600641756D+04 3.321484570D+01-2.696524762D-03 4.822783980D-07 +-4.637439350D-11 1.853408040D-15 0.000000000D+00 1.310663241D+05-1.886787190D+02 +C4H5_M 1-butayn-4-yl *CH2-CH2-CCH HF298=89.81+/-2 kcal Burcat G3B3 + 3 T10/13 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 376183.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16373.083 +-1.843053303D+03 1.539262541D+02-5.047640260D-01 4.814451570D-02-4.762389520D-05 +-5.508617880D-08 2.186811916D-10 0.000000000D+00 4.280402530D+04 2.801847185D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16373.083 + 1.203747604D+04 8.023887810D+01-8.970965370D-01 5.160183710D-02-6.562086720D-05 + 4.660708950D-08-1.342842222D-11 0.000000000D+00 4.329533680D+04 2.939238070D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16373.083 + 4.359930360D+06-1.699420091D+04 3.302638400D+01-2.384433634D-03 3.774745230D-07 +-3.139365857D-11 1.056164495D-15 0.000000000D+00 1.456332140D+05-1.866673232D+02 +C4H5_M 2-Butayn-1-yl radical CH3-CC-CH2* Burcat G3B3 TS HF298=73.156 kcal + 3 T10/06 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 306084.704 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 + 2.251868405D+02 2.262140243D+01 2.370954725D+00 4.292969390D-02-1.446312422D-04 + 3.577317430D-07-3.154020749D-10 0.000000000D+00 3.479047330D+04 1.383684407D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 +-1.470757993D+05 2.495856444D+03-1.202857428D+01 6.726288690D-02-7.302179960D-05 + 4.511203210D-08-1.176467888D-11 0.000000000D+00 2.325788270D+04 9.506840170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 + 4.621146350D+06-1.883804710D+04 3.479889120D+01-3.191101280D-03 5.702860510D-07 +-5.470706220D-11 2.178935403D-15 0.000000000D+00 1.482026362D+05-2.015822518D+02 +C4H5+_M CH3-CC-CH2*+ dimethylacetylene cation HF298=1083.0+/-2 kJ Burcat G3B3 + 2 T 1/12 C 4.00H 5.00E -1.00 0.00 0.00 0 53.0819514 1083000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16909.041 + 3.554979080D+04 7.845747080D+02-4.875602730D+00 5.019889360D-02-5.037791650D-05 + 2.957423711D-08-7.470147590D-12 0.000000000D+00 1.255159084D+05 5.323186980D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16909.041 + 4.762301660D+06-1.928228904D+04 3.521466110D+01-3.385056070D-03 6.181661280D-07 +-6.066833250D-11 2.472961494D-15 0.000000000D+00 2.444768633D+05-2.053092946D+02 +C4H5N_M Pyrole cy HF298=108.18+/-0.81 kJ Das et al JPCRD 22,(1993),659 + 3 T05/10 C 4.00H 5.00N 1.00 0.00 0.00 0 67.0892400 108180.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 + 3.134284694D+03-2.092887732D+02 9.364761820D+00-6.423561220D-02 3.312296470D-04 +-3.890281430D-07 7.870956570D-13 0.000000000D+00 1.212274622D+04-1.290750285D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 +-1.438879155D+05 3.822361860D+03-3.244248080D+01 1.459891984D-01-1.884476144D-04 + 1.262876201D-07-3.412122880D-11 0.000000000D+00-4.634463180D+03 1.939093835D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 + 3.421463080D+06-1.687428451D+04 3.636921210D+01-2.299574613D-03 3.546261040D-07 +-2.837434577D-11 9.004473290D-16 0.000000000D+00 1.090514423D+05-2.128764705D+02 +C4H5N_M Cyclopropane carbonitrile HF298=44.0+/-0.2 kcal Fuchs et al Can JC 1982 + 3 T09/10 C 4.00H 5.00N 1.00 0.00 0.00 0 67.0892400 184096.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 + 1.293401041D+03-4.577884840D+00 1.570086360D+00 5.896497550D-02-3.978192570D-04 + 1.616281753D-06-2.184799910D-09 0.000000000D+00 2.043397325D+04 1.638541882D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 +-1.549345392D+05 3.657862230D+03-2.752453686D+01 1.286053490D-01-1.638351117D-04 + 1.104544870D-07-3.023817986D-11 0.000000000D+00 4.514661900D+03 1.714432747D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 + 3.848231590D+06-1.824850591D+04 3.791206880D+01-3.030157546D-03 5.310968080D-07 +-4.972410440D-11 1.925478493D-15 0.000000000D+00 1.270121014D+05-2.217544557D+02 +C4H5N3O_M Cytosine (nucleobase) HF298=-69.5+/-3.5 kJ Dorofeeva & Voght JCED 2009 + 3 T07/12 C 4.00H 5.00O 1.00N 3.00 0.00 0 111.1021200 -69500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18662.757 +-1.746632735D+03 3.449577380D+01 6.443391380D+00-9.499436500D-02 1.117189040D-03 +-3.907275370D-06 5.161213280D-09 0.000000000D+00-1.081731813D+04 7.156338200D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18662.757 +-1.129575481D+05 2.566191443D+03-2.287328874D+01 1.422461395D-01-1.803767077D-04 + 1.177828932D-07-3.095074434D-11 0.000000000D+00-2.148612338D+04 1.436003465D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18662.757 + 3.237291430D+06-1.669747864D+04 4.317475710D+01-1.599490435D-03 1.722004801D-07 +-5.539431110D-12-2.145770047D-16 0.000000000D+00 8.388164620D+04-2.451355820D+02 +C4H5O_M 1-Ethylketene Radical *CH2CH2CH=C=O HF298=28.459 kcal Elke Goos G3B3 + 3 T05/08 C 4.00H 5.00O 1.00 0.00 0.00 0 69.0819000 119072.456 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 + 3.202907160D+03-2.173755505D+02 9.354193020D+00-4.375010400D-02 4.906941700D-04 +-1.720930233D-06 2.302013863D-09 0.000000000D+00 1.271654943D+04-1.072856175D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 +-9.677876860D+04 1.687898297D+03-7.726283440D+00 6.810117460D-02-7.905675720D-05 + 5.143060350D-08-1.389627136D-11 0.000000000D+00 4.259574980D+03 7.327065290D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 + 4.556471550D+06-1.852834522D+04 3.685328510D+01-2.830999455D-03 4.252978530D-07 +-3.314906300D-11 1.025059866D-15 0.000000000D+00 1.230406671D+05-2.076923086D+02 +C4H5O_M 2-Ethylketene Radical CH3CH*CH=C=O HF298=16.133 kcal Elke Goos G3B3 + 3 T05/08 C 4.00H 5.00O 1.00 0.00 0.00 0 69.0819000 67500.472 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 +-1.261411657D+03 9.314755980D+01 5.803105210D-01 8.467871400D-02-3.683573370D-04 + 8.931630530D-07-7.750077490D-10 0.000000000D+00 5.502986250D+03 2.297095955D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 +-2.337943143D+05 3.787808700D+03-1.771760082D+01 8.516224710D-02-9.291373670D-05 + 5.648057300D-08-1.442186512D-11 0.000000000D+00-1.203377471D+04 1.318070857D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 + 4.810844430D+06-1.996633169D+04 3.826554090D+01-3.499727070D-03 5.831264900D-07 +-5.172143670D-11 1.900299852D-15 0.000000000D+00 1.255291975D+05-2.189908786D+02 +C4H5O2_M E-Crotonic acid radical CH3CH=CHC(O)O* HF298=-29.493+/-2 kcal Burcat + 3 T12/11 C 4.00H 5.00O 2.00 0.00 0.00 0 85.0813000 -123398.712 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19847.665 + 3.645633870D+03-1.617158104D+02 4.848327350D+00 7.348485900D-02-5.529631860D-04 + 2.144206043D-06-2.930977361D-09 0.000000000D+00-1.660205465D+04 4.387409160D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19847.665 +-2.987353087D+05 5.340978620D+03-3.017584239D+01 1.261476938D-01-1.448556344D-04 + 8.921739680D-08-2.268905329D-11 0.000000000D+00-4.176982540D+04 1.993122227D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19847.665 + 4.442462050D+06-2.023064305D+04 4.158865920D+01-3.689092950D-03 6.305520300D-07 +-5.728677420D-11 2.153390533D-15 0.000000000D+00 1.020528024D+05-2.384412952D+02 +C4H5O2_M *CH=CHC(O)OCH3 Methyl Acrylate Radical HF298=-13.397 kcal REF=Elke Goos + 3 T03/08 C 4.00H 5.00O 2.00 0.00 0.00 0 85.0813000 -56053.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 + 3.755270950D+02 3.611947680D+01-2.575344640D-01 1.218589445D-01-7.477587560D-04 + 2.571755824D-06-3.325330420D-09 0.000000000D+00-9.203244450D+03 2.459060207D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 +-1.744963773D+05 3.279612600D+03-1.846675860D+01 1.011719560D-01-1.180314197D-04 + 7.456037140D-08-1.944042262D-11 0.000000000D+00-2.409904699D+04 1.319801002D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 + 4.091707430D+06-1.839442258D+04 3.946455600D+01-2.622754778D-03 3.898243500D-07 +-3.109683549D-11 1.028882215D-15 0.000000000D+00 9.913795730D+04-2.231486289D+02 +C4H5O2_M C2H=C*C(O)OCH3 2-Methyl Acrylate Radical HF298=-13.695 kcal Elke Goos + 3 T03/08 C 4.00H 5.00O 2.00 0.00 0.00 0 85.0813000 -57299.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 + 8.127601750D+02 2.046217052D+01-3.263681940D-01 1.375586856D-01-8.594566960D-04 + 2.985261933D-06-3.994683800D-09 0.000000000D+00-9.462595130D+03 2.541056597D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 +-1.127246171D+05 1.950126480D+03-7.623180030D+00 6.834382630D-02-7.211114470D-05 + 4.301009880D-08-1.087804900D-11 0.000000000D+00-1.858824735D+04 7.664903860D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 + 4.851568920D+06-2.031510709D+04 4.122621540D+01-3.781057580D-03 6.553595830D-07 +-6.031540060D-11 2.289512836D-15 0.000000000D+00 1.117279118D+05-2.331953654D+02 +C4H6_M Dimethyl Acetylene Yost Osborne Garner JACS 63,(1942),492 HF298=34.97 kcal + 3 A 1/05 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 146314.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 +-4.435691500D+03 3.515986740D+02-6.179710480D+00 1.438751109D-01-7.301693630D-04 + 1.976014431D-06-2.019841853D-09 0.000000000D+00 1.452598807D+04 4.756308110D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 +-2.598609538D+05 4.388118600D+03-2.339526063D+01 9.644718960D-02-1.054750955D-04 + 6.497843010D-08-1.691457360D-11 0.000000000D+00-4.775857740D+03 1.570529373D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 + 5.198941590D+06-2.237619275D+04 4.048199320D+01-4.263666710D-03 8.060302360D-07 +-8.157539610D-11 3.417321050D-15 0.000000000D+00 1.494967934D+05-2.432029460D+02 +C4H6_M 1,3-butadiene Burcat G3B3 calc HF298=26.49 kcal + 3 T05/04 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 110834.160 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 +-2.179339454D+03 1.107884956D+02 1.999241569D+00 2.964992773D-02-6.306995300D-05 + 9.640744240D-08 1.403338683D-10 0.000000000D+00 1.108698195D+04 1.711329742D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 +-2.428643465D+05 4.555053620D+03-2.830755323D+01 1.169784096D-01-1.392211966D-04 + 8.957588700D-08-2.366602763D-11 0.000000000D+00-9.132482260D+03 1.810422236D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 + 5.008466620D+06-2.098021125D+04 3.828384500D+01-3.115938116D-03 5.221897620D-07 +-4.853884770D-11 1.895124239D-15 0.000000000D+00 1.370573782D+05-2.276839761D+02 +C4H6_M 1,2-butadiene Burcat G3B3 calc HF298=38.55 kcal + 3 T07/04 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 161314.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 +-1.810619113D+03 1.846873746D+02-2.560478229D+00 9.537461590D-02-4.880965980D-04 + 1.527111385D-06-1.791650472D-09 0.000000000D+00 1.700699283D+04 3.350293530D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 +-1.563138124D+05 3.117272588D+03-2.019598042D+01 9.991507040D-02-1.213984445D-04 + 8.056115070D-08-2.193747779D-11 0.000000000D+00 3.620497760D+03 1.345805871D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 + 5.066874010D+06-2.098209489D+04 3.862218910D+01-3.320029200D-03 5.683385360D-07 +-5.196448190D-11 1.964188116D-15 0.000000000D+00 1.432253948D+05-2.295708214D+02 +C4H6_M MethyleneCycloPropane HF298=201.+/-2 kJ Wiberg Fenoglio JACS 90,p.3395 + 3 T 9/15 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 201000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13854.006 +-4.072408660D+03 2.858510580D+02-3.537907990D+00 9.043719880D-02-5.010322770D-04 + 1.707075100D-06-2.045861504D-09 0.000000000D+00 2.159100172D+04 3.790425120D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13854.006 +-1.565430344D+05 3.730581500D+03-2.876579790D+01 1.301394557D-01-1.657500749D-04 + 1.120912440D-07-3.077729419D-11 0.000000000D+00 6.443848590D+03 1.756885490D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13854.006 + 4.354876080D+06-1.981541095D+04 3.871323690D+01-3.258180850D-03 5.678644150D-07 +-5.284766560D-11 2.033400943D-15 0.000000000D+00 1.392658491D+05-2.318051937D+02 +C4H6CL2_M 3,4-DichloroButen-1 H2C=CH-CHCl-CH2CL HF298=-12.804 kcal Burcat G3B3 + 3 A 1/05 C 4.00H 6.00CL 2.00 0.00 0.00 0 124.9958400 -53571.936 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 +-3.072395753D+03 2.315880334D+02-3.111046185D+00 1.347721988D-01-7.117508660D-04 + 2.241261284D-06-2.631371574D-09 0.000000000D+00-9.734354530D+03 4.097069410D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 +-2.639162740D+05 5.230885330D+03-3.455709210D+01 1.629391899D-01-2.124239174D-04 + 1.432776408D-07-3.884071840D-11 0.000000000D+00-3.245883530D+04 2.182554368D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 + 3.808489460D+06-1.760422764D+04 4.105596380D+01-2.135054287D-03 2.481489703D-07 +-1.121362327D-11-3.498690670D-17 0.000000000D+00 9.344039700D+04-2.280689679D+02 +C4H6CL2_M 1,4-DichloroButen-1 ClHC=CH-CH2-CH2Cl HF298=-12.400 kcal Burcat G3B3 + 3 A 1/05 C 4.00H 6.00CL 2.00 0.00 0.00 0 124.9958400 -51881.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 +-2.731458199D+03 1.826275761D+02-5.536635310D-01 9.713744320D-02-4.490578170D-04 + 1.316324281D-06-1.356204472D-09 0.000000000D+00-9.428791960D+03 3.226132900D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 +-2.870432047D+05 5.584341480D+03-3.610437220D+01 1.643709574D-01-2.117232530D-04 + 1.414324019D-07-3.809044500D-11 0.000000000D+00-3.395216850D+04 2.284873441D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 + 3.576638810D+06-1.744809173D+04 4.144375560D+01-2.829258531D-03 4.813699160D-07 +-4.343787240D-11 1.610997119D-15 0.000000000D+00 9.208158020D+04-2.295632337D+02 +C4H6N4O12_M 1,2,3,4-Erythritol Tetra Nitrate HF298=-107.0 kcal RMG Green 20 + 3 T 1/16 C 4.00H 6.00N 4.00O 12.00 0.00 0 302.1102000 -447688.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51012.250 + 1.075551977D+03-3.028545720D+02 2.037304872D+01-2.864209711D-02 3.307862380D-04 +-1.120081498D-07-7.207779260D-10 0.000000000D+00-5.928402240D+04-3.895709700D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51012.250 +-3.573343770D+05 7.606126780D+03-5.043681020D+01 2.892364201D-01-3.444577060D-04 + 2.118803487D-07-5.318622730D-11 0.000000000D+00-9.354759470D+04 3.200792270D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51012.250 + 2.629211199D+06-2.570619252D+04 8.786232000D+01-5.470342920D-03 1.078032942D-06 +-1.130993538D-10 4.888243570D-15 0.000000000D+00 7.578811100D+04-4.877707690D+02 +C4H6N8O8_M BiCycloOctogen BiCycloHMX HF298=55.41 kcal Burcat PM3 MOPAC 2000 + 3 T12/13 C 4.00H 6.00N 8.00O 8.00 0.00 0 294.1395600 231835.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43951.678 +-2.779221011D+03-1.310065186D+01 1.089975771D+01 2.867174742D-02 1.165313955D-04 + 8.032572580D-08-3.466862300D-10 0.000000000D+00 2.240449105D+04-7.011644190D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43951.678 +-5.597208530D+05 1.096948167D+04-7.410463970D+01 3.448699650D-01-4.098064510D-04 + 2.522980595D-07-6.348730920D-11 0.000000000D+00-2.657585470D+04 4.380350130D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43951.678 + 4.622550200D+06-3.439476870D+04 9.771136480D+01-9.487773040D-03 1.923481611D-06 +-2.043507899D-10 8.881215400D-15 0.000000000D+00 2.105174746D+05-5.748148200D+02 +C4H6O_M Ethyl Ketene H3CCH2CH=C=O HF298=-21.105 kcal Elke Goos DLR G3B3 calc + 3 T05/08 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -88303.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 +-2.679313531D+03 1.944841294D+02-1.584350308D+00 8.439131490D-02-3.593012400D-04 + 1.072895744D-06-1.234752845D-09 0.000000000D+00-1.338015231D+04 3.233754000D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 +-2.027132902D+05 3.783275670D+03-2.358654549D+01 1.155834989D-01-1.411808802D-04 + 9.293015440D-08-2.502758364D-11 0.000000000D+00-2.988537386D+04 1.558841933D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 + 5.278702310D+06-2.214899616D+04 4.252813810D+01-3.978746960D-03 6.791223380D-07 +-6.128882640D-11 2.275655861D-15 0.000000000D+00 1.193514901D+05-2.506394977D+02 +C4H6O_M DiMethyl Ketene (CH3)2C=C=O HF298=-21.745+/-2 kcal Burcat G3B3 + 3 T11/14 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -90981.080 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18369.921 +-4.833486180D+03 4.509598540D+02-1.153913774D+01 2.316396715D-01-1.310262040D-03 + 4.023335160D-06-4.874183590D-09 0.000000000D+00-1.447378190D+04 6.667832720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18369.921 +-1.961016000D+05 3.393927120D+03-1.863056173D+01 9.701187020D-02-1.120511889D-04 + 7.174441210D-08-1.909439452D-11 0.000000000D+00-2.883737456D+04 1.281318099D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18369.921 + 5.193610720D+06-2.196811500D+04 4.211789620D+01-3.782617130D-03 6.801361280D-07 +-6.557032090D-11 2.621966587D-15 0.000000000D+00 1.179518878D+05-2.505796256D+02 +C4H6O_M 2,5-dihydrofuran cy HF298=-15.275+/-2 kcal REF=Burcat G3B3 + 3 T09/10 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -63910.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14282.255 +-4.295059780D+02 1.089051995D+01 3.535151910D+00 2.415166998D-02-1.852745983D-04 + 8.635870370D-07-1.038932269D-09 0.000000000D+00-9.449903580D+03 9.469351240D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14282.255 +-3.299288030D+05 6.642260090D+03-4.576249880D+01 1.720130704D-01-2.095867850D-04 + 1.352487634D-07-3.568298210D-11 0.000000000D+00-3.903823860D+04 2.721569561D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14282.255 + 4.436563290D+06-2.171658228D+04 4.291941140D+01-3.696344850D-03 6.593516360D-07 +-6.299484540D-11 2.494621463D-15 0.000000000D+00 1.174057927D+05-2.596426766D+02 +C4H6O_M trans Croton aldehyde CH3-CH=CH-CH=O HF298=-101.94+/-0.49 kJ Steele 2002 + 3 T 2/15 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -101940.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17403.796 +-2.604437468D+03 2.897234777D+02-7.006094220D+00 1.707966422D-01-9.446804230D-04 + 2.873461257D-06-3.389841030D-09 0.000000000D+00-1.516513758D+04 5.025969400D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17403.796 +-2.863180387D+05 4.928656370D+03-2.831932212D+01 1.199306128D-01-1.371731072D-04 + 8.544854150D-08-2.207950368D-11 0.000000000D+00-3.713596260D+04 1.829428395D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17403.796 + 4.962072700D+06-2.201990706D+04 4.271766070D+01-3.841816690D-03 6.965790880D-07 +-6.776425090D-11 2.735345091D-15 0.000000000D+00 1.161218078D+05-2.542651596D+02 +C4H6O_M cis Methyl-Vinyl-Ketone CH3C(O)CH=CH2 HF298=-27.33+/-2 kcal Burcat G3B3 + 3 T12/15 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -114348.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16942.632 +-2.282438885D+03 1.723329213D+02-1.078723162D+00 6.370195030D-02-1.821018205D-04 + 4.474260450D-07-4.300386410D-10 0.000000000D+00-1.632688640D+04 3.053444541D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16942.632 +-2.864448279D+05 4.912012270D+03-2.967018634D+01 1.276985869D-01-1.468173116D-04 + 8.915594090D-08-2.217656674D-11 0.000000000D+00-3.839855100D+04 1.894546828D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16942.632 + 3.709117450D+06-1.796253279D+04 3.943339370D+01-2.807252331D-03 4.889548930D-07 +-4.760062250D-11 1.950519890D-15 0.000000000D+00 8.852120330D+04-2.277301102D+02 +C4H6O_M trans Methyl-Vinyl-Ketone CH3C(O)CH=CH2 HF298=-26.9+/-2 kcal Burcat G3B3 + 3 T12/15 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -112549.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16951.881 +-2.966021648D+03 2.264029553D+02-2.743745732D+00 8.819016220D-02-3.529719880D-04 + 1.002671001D-06-1.117247428D-09 0.000000000D+00-1.627783402D+04 3.692722180D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16951.881 +-2.927629873D+05 5.075788500D+03-3.091440706D+01 1.315884512D-01-1.526524697D-04 + 9.342984090D-08-2.340461832D-11 0.000000000D+00-3.889473090D+04 1.961098494D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16951.881 + 3.660765930D+06-1.785372774D+04 3.936702450D+01-2.782827730D-03 4.836500470D-07 +-4.698349330D-11 1.921127478D-15 0.000000000D+00 8.799701770D+04-2.272193065D+02 +C4H6O_M trans Methylene-Vinyl-Enol CH2=C(OH)CH=CH2 HF298=-15.997+/-2 kcal G3B3 + 3 T12/15 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -66931.448 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16079.943 + 1.684656641D+03-1.217508741D+02 7.522721750D+00-5.656100330D-02 5.452303170D-04 +-1.625200933D-06 1.958904138D-09 0.000000000D+00-9.598752300D+03-2.005073152D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16079.943 +-1.263736221D+05 2.786435938D+03-2.138595678D+01 1.155689814D-01-1.397973537D-04 + 8.927217140D-08-2.326680722D-11 0.000000000D+00-2.204059421D+04 1.395979825D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16079.943 + 3.450437940D+06-1.719780895D+04 3.907311920D+01-2.699804999D-03 4.687459250D-07 +-4.544425980D-11 1.852651108D-15 0.000000000D+00 8.917811310D+04-2.241432476D+02 +C4H6O2_M E-crotonic acid CH3CH=CHC(O)OH HF298=-363.184+/-8. kJ Burcat G3B3 + 3 T12/11 C 4.00H 6.00O 2.00 0.00 0.00 0 86.0892400 -363183.752 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19794.981 + 6.831398670D+02 2.263799605D+01 9.228986090D-01 8.393621360D-02-4.402247910D-04 + 1.561060532D-06-2.029439499D-09 0.000000000D+00-4.605580130D+04 2.090073602D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19794.981 +-2.168842188D+05 4.231320820D+03-2.752165053D+01 1.357456707D-01-1.680910935D-04 + 1.101838203D-07-2.938115255D-11 0.000000000D+00-6.506319760D+04 1.771972227D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19794.981 + 4.838880040D+06-2.135166409D+04 4.456364650D+01-3.677293950D-03 6.317800800D-07 +-5.746686990D-11 2.149421146D-15 0.000000000D+00 7.978245450D+04-2.593426730D+02 +C4H6O2_M Methyl Acrylate H2C=CHC(O)-OCH3 HF298=-73.945+/-8. kcal Elke Goos G3B3 + 3 T04/08 C 4.00H 6.00O 2.00 0.00 0.00 0 86.0892400 -309385.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20602.610 + 8.700924270D+02-4.942508760D+01 3.430427930D+00 6.884235010D-02-3.735370130D-04 + 1.288425328D-06-1.615629826D-09 0.000000000D+00-3.949835570D+04 1.146144531D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20602.610 +-2.835070987D+05 4.894500580D+03-2.675281438D+01 1.185994947D-01-1.294764080D-04 + 7.646070110D-08-1.881254739D-11 0.000000000D+00-6.234146210D+04 1.803072934D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20602.610 + 4.727225570D+06-2.173915249D+04 4.488319250D+01-3.779860710D-03 5.838595140D-07 +-4.742189760D-11 1.576903725D-15 0.000000000D+00 8.821248240D+04-2.605165999D+02 +C4H6O2_M Diacetyl H3C-C(O)C(O)-CH3 HF298=-325.492+/-0.987 kJ ATcT A + 3 T06/07 C 4.00H 6.00O 2.00 0.00 0.00 0 86.0892400 -325492.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21089.259 + 4.487416810D+03-3.315606580D+02 1.160203028D+01-2.608575616D-02 1.664575012D-04 +-1.892292520D-07-5.091100530D-11 0.000000000D+00-4.062068550D+04-2.279060620D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21089.259 +-2.165139155D+05 3.845087430D+03-2.060065836D+01 1.036650097D-01-1.142450691D-04 + 6.941951900D-08-1.763539378D-11 0.000000000D+00-5.936642580D+04 1.449110400D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21089.259 + 5.617469470D+06-2.392033097D+04 4.627925570D+01-4.457576780D-03 7.836848650D-07 +-7.336547190D-11 2.844117203D-15 0.000000000D+00 1.009483078D+05-2.725645213D+02 +C4H6O4_M Succinic Acid HOOC-CH2CH2-COOH HF298=-817.729 kJ ATcT A + 3 T05/07 C 4.00H 6.00O 4.00 0.00 0.00 0 118.0880400 -817729.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24204.216 + 9.668901860D+03-6.993621440D+02 2.235516411D+01-1.510564818D-01 9.113581180D-04 +-2.171418414D-06 2.096792331D-09 0.000000000D+00-9.902920760D+04-5.902601840D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24204.216 +-2.431901930D+05 5.126162010D+03-3.545089190D+01 1.755670172D-01-2.254449916D-04 + 1.493228008D-07-3.982799800D-11 0.000000000D+00-1.238903154D+05 2.252930614D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24204.216 + 4.206245810D+06-2.017223436D+04 4.821103390D+01-3.790131320D-03 6.502987000D-07 +-5.844836790D-11 2.143912878D-15 0.000000000D+00 1.534508726D+04-2.695510090D+02 +C4H6O4_M DiacetylPeroxide CH3-CO-O-O-CO-CH3 Dorofeeva et al JPCRD 30 (2001),475 + 3 T 8/03 C 4.00H 6.00O 4.00 0.00 0.00 0 118.0880400 -500000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23944.000 +-3.754602740D+03 2.142602344D+02 1.471924079D+00 6.570651560D-02-2.809062424D-04 + 1.228162685D-06-1.904654658D-09 0.000000000D+00-6.378617150D+04 2.506828343D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23944.000 +-1.429893314D+05 3.027493489D+03-1.969907952D+01 1.202175450D-01-1.350767077D-04 + 8.275201860D-08-2.115240107D-11 0.000000000D+00-7.629502630D+04 1.380469426D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23944.000 + 1.408641675D+07-5.307578060D+04 8.777914910D+01-2.456797442D-02 6.513732840D-06 +-8.533371730D-10 4.367253140D-14 0.000000000D+00 2.598619094D+05-5.568151970D+02 +C4H6S_M C2H3-S-C2H3 HF298=39.834+/-2. kcal Burcat G3B3 + 3 T 4/14 C 4.00H 6.00S 1.00 0.00 0.00 0 86.1564400 166665.456 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19706.358 +-2.750313625D+01-6.382344220D+01 6.693994350D+00-8.604381770D-03 2.544557780D-04 +-1.019625872D-06 1.611844629D-09 0.000000000D+00 1.781781550D+04 6.730669270D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19706.358 +-1.790042745D+05 3.388430500D+03-1.979906886D+01 1.052072241D-01-1.271486256D-04 + 8.321336990D-08-2.230923444D-11 0.000000000D+00 2.335237048D+03 1.386483077D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19706.358 + 4.820709960D+06-2.024109978D+04 4.027581960D+01-2.926898930D-03 4.900867340D-07 +-4.748537310D-11 1.958892091D-15 0.000000000D+00 1.383608746D+05-2.309734066D+02 +C4H6S_M 2,5-dihydroThiophene HF298=20.524 kcal Burcat G3B3 + 3 T11/08 C 4.00H 6.00S 1.00 0.00 0.00 0 86.1564400 85872.416 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15236.875 + 1.998004205D+03-1.670047504D+02 8.725037000D+00-4.845693980D-02 3.169077070D-04 +-6.374883250D-07 6.370583420D-10 0.000000000D+00 9.008193090D+03-9.951876740D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15236.875 +-1.957274369D+05 4.434135190D+03-3.338448860D+01 1.468833015D-01-1.836147403D-04 + 1.214341696D-07-3.267190650D-11 0.000000000D+00-1.076961321D+04 2.028783852D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15236.875 + 4.462778590D+06-2.090561861D+04 4.214991980D+01-3.347553810D-03 5.761574420D-07 +-5.295158330D-11 2.011618463D-15 0.000000000D+00 1.309507609D+05-2.514426900D+02 +C4H7_M tt-1-Buten-1-yl HF0=62.8 kcal Miller JPC-A, 108,(2004),2268-2277 + 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 245870.817 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.972 +-4.159693890D+03 2.713900407D+02-2.959868300D+00 1.006418556D-01-4.827218210D-04 + 1.390482250D-06-1.487252407D-09 0.000000000D+00 2.664060300D+04 3.729875590D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.972 +-2.164374137D+05 3.971318650D+03-2.361891050D+01 1.069382577D-01-1.239854972D-04 + 7.945303180D-08-2.110083393D-11 0.000000000D+00 9.455646580D+03 1.570786999D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.972 + 5.722301740D+06-2.362476549D+04 4.243757200D+01-3.655992500D-03 6.173018990D-07 +-5.777328340D-11 2.284507734D-15 0.000000000D+00 1.693848355D+05-2.543293578D+02 +C4H7_M trans-1-Butene-2-yl HF0=59.4 kcal Miller JPC-A, 108,(2004),2268-2277 + 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 231161.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16484.515 +-4.640219760D+03 3.988598950D+02-8.891135970D+00 1.835564680D-01-1.039308433D-03 + 3.247339030D-06-3.946073100D-09 0.000000000D+00 2.462155684D+04 5.866577520D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16484.515 +-2.152325949D+05 3.850944120D+03-2.269942761D+01 1.037887726D-01-1.175846917D-04 + 7.418749420D-08-1.952209953D-11 0.000000000D+00 8.195400780D+03 1.508646843D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16484.515 + 5.914767100D+06-2.456970310D+04 4.395584060D+01-4.171936190D-03 7.453865170D-07 +-7.143634390D-11 2.840957986D-15 0.000000000D+00 1.731897477D+05-2.662618325D+02 +C4H7_M trans-2-Butene-2-yl hf0=57.3 kcal Miller JPC-A, 108,(2004),2268-2277 + 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 223852.516 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17961.671 +-1.996966905D+03 2.236157526D+02-5.823959130D+00 1.865770393D-01-1.128403095D-03 + 3.410522880D-06-3.924975360D-09 0.000000000D+00 2.415668241D+04 4.370964880D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17961.671 +-3.792568050D+05 6.210556130D+03-3.205913810D+01 1.169214980D-01-1.260938746D-04 + 7.568730530D-08-1.910218725D-11 0.000000000D+00-4.399046570D+03 2.091463765D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17961.671 + 6.117593420D+06-2.538708910D+04 4.422486780D+01-4.521340100D-03 8.291372460D-07 +-8.159858470D-11 3.331888770D-15 0.000000000D+00 1.776174690D+05-2.676928345D+02 +C4H7_M trans-3-Butene-1yl HF0=52.8 kcal Miller JPC-A, 108,(2004),2268-2277 + 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 204595.355 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17532.510 +-2.678132823D+03 1.438495482D+02 8.121836700D-01 6.151309840D-02-2.545227022D-04 + 6.524533450D-07-4.800219640D-10 0.000000000D+00 2.199604000D+04 2.219371113D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17532.510 +-2.815682811D+05 5.164440450D+03-3.109002935D+01 1.287183693D-01-1.538512613D-04 + 9.970568970D-08-2.653343315D-11 0.000000000D+00-1.039138897D+03 1.986767034D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17532.510 + 5.631976470D+06-2.336332988D+04 4.245158040D+01-3.387672820D-03 5.465623480D-07 +-4.874524030D-11 1.835946099D-15 0.000000000D+00 1.626142870D+05-2.533769463D+02 +C4H7_M trans-Methylallyl HF0=36.7 kcal Miller JPC-A, 108,(2004),2268-2277 + 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 136110.970 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16410.525 + 1.719042649D+03-6.275502220D+01 3.219462900D+00 5.693784760D-02-4.170501940D-04 + 1.715570252D-06-2.421869424D-09 0.000000000D+00 1.466857536D+04 9.418680090D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16410.525 +-2.745242157D+05 5.084147060D+03-3.131023105D+01 1.276770712D-01-1.501530631D-04 + 9.593743840D-08-2.524595240D-11 0.000000000D+00-8.708663760D+03 1.985240110D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16410.525 + 5.798739880D+06-2.418698784D+04 4.335219410D+01-3.854422980D-03 6.642886650D-07 +-6.126593260D-11 2.340084781D-15 0.000000000D+00 1.593433259D+05-2.616499400D+02 +C4H7_M 2-methylallyl CH2C*(CH3)CH2 HF0=37.1 kcal Miller JPC-A, 108,(2004),2268. + 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 137603.470 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.425 + 4.533109600D+03-3.514348650D+02 1.491501638D+01-1.359577551D-01 9.626111720D-04 +-2.828272945D-06 3.353655440D-09 0.000000000D+00 1.567744126D+04-3.380189570D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.425 +-1.575936833D+05 3.179762700D+03-2.136842272D+01 1.054630362D-01-1.241573696D-04 + 8.011736740D-08-2.129329859D-11 0.000000000D+00 5.363639430D+02 1.411141673D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.425 + 5.908563320D+06-2.396535672D+04 4.277901910D+01-3.400391830D-03 4.982809440D-07 +-3.776332900D-11 1.130371722D-15 0.000000000D+00 1.586266484D+05-2.581823309D+02 +C4H7_M Cyclobutyl Radical HF0=59.6 kcal Miller JPC-A, 108,(2004),2268-2277 + 3 T05/04 C 4.00H 7.00 0.00 0.00 0.00 0 55.0983800 230305.602 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14791.557 +-1.768662897D+03 1.443721955D+02-1.099333548D+00 1.023721950D-01-7.558018730D-04 + 2.788994074D-06-3.547933170D-09 0.000000000D+00 2.548532720D+04 2.662710158D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14791.557 +-3.393941210D+05 6.874409760D+03-4.693309060D+01 1.758411025D-01-2.190258844D-04 + 1.446055372D-07-3.887509010D-11 0.000000000D+00-4.761528670D+03 2.791175404D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14791.557 + 5.162413220D+06-2.337627881D+04 4.355964510D+01-3.797968700D-03 6.584036850D-07 +-6.095795380D-11 2.333564577D-15 0.000000000D+00 1.641944753D+05-2.651841811D+02 +C4H7N_M PropylCyanide HF298=7.46 kcal REF=Evans & Skinner Trans Farad 55,(1959) + 3 T09/06 C 4.00H 7.00N 1.00 0.00 0.00 0 69.1051200 31200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17622.488 +-3.782513660D+03 3.274559600D+02-6.852744960D+00 1.570680854D-01-8.120362050D-04 + 2.406458444D-06-2.770123921D-09 0.000000000D+00 6.554679160D+02 5.097918830D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17622.488 +-2.597401630D+05 4.491481710D+03-2.603551102D+01 1.152297033D-01-1.284454007D-04 + 7.978670070D-08-2.075096210D-11 0.000000000D+00-1.908152941D+04 1.700367981D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17622.488 + 6.325748560D+06-2.678963059D+04 4.840630830D+01-4.701069590D-03 8.549667220D-07 +-8.342986390D-11 3.378154790D-15 0.000000000D+00 1.618263372D+05-2.954620593D+02 +C4H7N3O9_M 1,2,4-butanetriol-trinitrate NO3CH2CH(NO3)CH2CH2NO3 HF298=-361.7 kJ + 3 T 3/13 C 4.00H 7.00N 3.00O 9.00 0.00 0 241.1132000 -361700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42537.753 + 1.071399554D+03-2.192416487D+02 1.420242431D+01 3.711323360D-02-2.042095883D-04 + 1.487712014D-06-2.533979531D-09 0.000000000D+00-4.808649270D+04-2.197650836D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42537.753 +-4.394322080D+05 8.634097450D+03-5.449812430D+01 2.680596225D-01-3.130035718D-04 + 1.916677470D-07-4.818016100D-11 0.000000000D+00-8.742618530D+04 3.392296020D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42537.753 + 5.850266750D+06-3.409308750D+04 8.717591340D+01-8.123552110D-03 1.587518991D-06 +-1.638337391D-10 6.951970200D-15 0.000000000D+00 1.438867763D+05-5.082176040D+02 +C4H7O_M n-butanal-1-yl *CH2CH2CH2CHO HF298=0.596+/-2 kcal REF=Elke Goos G3B3 + 3 T04/08 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 2493.664 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19033.971 +-4.146427590D+03 2.729982945D+02-2.409973211D+00 9.179027540D-02-3.609947440D-04 + 9.448894760D-07-8.892304290D-10 0.000000000D+00-2.883822718D+03 4.105332030D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19033.971 +-2.158451078D+05 4.084381040D+03-2.551751980D+01 1.230971738D-01-1.490632340D-04 + 9.787336090D-08-2.636248286D-11 0.000000000D+00-2.042242796D+04 1.713086685D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19033.971 + 5.939198130D+06-2.471587174D+04 4.634370180D+01-4.344258050D-03 7.367324170D-07 +-6.611004900D-11 2.441386055D-15 0.000000000D+00 1.458157686D+05-2.722170877D+02 +C4H7O_M n-butanal-2-yl CH3CH*CH2CH=O HF298=-2.990+/-2 kcal REF=Burcat G3B3 + 3 T04/08 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 -12510.160 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20172.033 +-2.213927116D+03 1.184344180D+02 1.103868145D+00 6.202367500D-02-1.585831716D-04 + 2.091348618D-07 1.448769911D-10 0.000000000D+00-4.342401950D+03 2.347908709D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20172.033 +-2.070296592D+05 3.785389650D+03-2.190483594D+01 1.122365478D-01-1.336904565D-04 + 8.731829430D-08-2.351638409D-11 0.000000000D+00-2.120456661D+04 1.510128557D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20172.033 + 5.832058530D+06-2.416140161D+04 4.572614840D+01-3.935390280D-03 6.086331400D-07 +-5.023787260D-11 1.715254680D-15 0.000000000D+00 1.407112511D+05-2.688269681D+02 +C4H7O_M Butanal-4 yl CH3CH2CH2C*O HF298=-12.264+/-2 kcal REF=Elke Goos G3B3 + 3 T04/08 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 -51312.576 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19666.489 +-9.112564270D+02 6.273216720D+01 1.333405082D+00 7.637411470D-02-3.730758190D-04 + 1.194080103D-06-1.397331307D-09 0.000000000D+00-8.728380070D+03 2.108437147D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19666.489 +-1.958424830D+05 3.657849870D+03-2.127691787D+01 1.079577960D-01-1.257044185D-04 + 8.099645540D-08-2.164880758D-11 0.000000000D+00-2.516318709D+04 1.475737722D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19666.489 + 6.121663550D+06-2.532024120D+04 4.679744950D+01-4.524227060D-03 7.824278430D-07 +-7.387797410D-11 2.920152763D-15 0.000000000D+00 1.432694803D+05-2.776375240D+02 +C4H7O_M 2-Butanone radical CH3CH2C(O)CH2* HF298=-13.44+/-2 kcal REF=Burcat G3B3 + 3 T07/12 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 -56232.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18933.799 +-2.202322837D+03 1.351405003D+02 8.838048430D-01 4.228120020D-02-1.228178923D-05 +-1.094247299D-07 3.072237196D-10 0.000000000D+00-9.495629460D+03 2.517256799D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18933.799 +-1.212211610D+05 2.509193626D+03-1.701324509D+01 1.057178553D-01-1.305363749D-04 + 8.744005440D-08-2.390791269D-11 0.000000000D+00-2.010074160D+04 1.196645892D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18933.799 + 5.977415370D+06-2.431036536D+04 4.606191470D+01-4.320707210D-03 7.456377480D-07 +-6.810561040D-11 2.559870685D-15 0.000000000D+00 1.365392412D+05-2.722240948D+02 +C4H7O_M 2-Butanone radical CH3-CO-CH*CH3 HF298=-18.163 kcal Burcat G3B3 calc + 3 A 8/05 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 -75993.992 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19867.916 + 1.329517848D+03-8.570321340D+01 4.484550210D+00 4.334012930D-02-1.376627476D-04 + 3.001098374D-07-1.265749458D-10 0.000000000D+00-1.122464790D+04 6.427175720D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19867.916 +-3.173814930D+05 5.349501280D+03-2.907636915D+01 1.233980624D-01-1.408630753D-04 + 8.798763770D-08-2.277729158D-11 0.000000000D+00-3.641787610D+04 1.920122725D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19867.916 + 5.875903010D+06-2.446826656D+04 4.553823200D+01-3.795326000D-03 5.992498310D-07 +-5.046588330D-11 1.757575667D-15 0.000000000D+00 1.350309524D+05-2.700147599D+02 +C4H7O_M 2-Methyl-Allyl Oxy radical H2C=C(CH3)CH2O* Burcat G3B3 HF298=13.324 kcal + 3 A 2/05 C 4.00H 7.00O 1.00 0.00 0.00 0 71.0977800 55747.616 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18562.431 +-6.854646770D+02 4.313742450D+01 2.366490387D+00 3.993382850D-02-7.249510750D-05 + 1.500816124D-07-2.216670009D-11 0.000000000D+00 4.336494040D+03 1.691435842D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18562.431 +-1.992815239D+05 3.733988380D+03-2.311728823D+01 1.148528717D-01-1.344451006D-04 + 8.630939950D-08-2.292038420D-11 0.000000000D+00-1.242265401D+04 1.543328612D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18562.431 + 5.617062240D+06-2.404429378D+04 4.583745500D+01-3.740679450D-03 5.932969060D-07 +-5.041525070D-11 1.779269725D-15 0.000000000D+00 1.476140192D+05-2.727293243D+02 +C4H7O2_M Butyrate CH3CH2CH2C(O)O* HF298=-55.929+/-2 kcal REF=Burcat G3B3 + 3 T08/08 C 4.00H 7.00O 2.00 0.00 0.00 0 87.0971800 -234006.936 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21171.829 + 1.237278570D+03-1.123726752D+02 7.130164110D+00 2.033201355D-02-1.136458216D-04 + 6.457766130D-07-9.532844100D-10 0.000000000D+00-3.035662477D+04-2.762316328D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21171.829 +-3.614955770D+05 6.513633770D+03-3.879512340D+01 1.569313009D-01-1.800085806D-04 + 1.105085163D-07-2.805044851D-11 0.000000000D+00-6.049204270D+04 2.467110740D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21171.829 + 5.359825110D+06-2.519566615D+04 5.118240260D+01-5.489859840D-03 9.682581940D-07 +-9.067865780D-11 3.521842570D-15 0.000000000D+00 1.172158079D+05-3.018946485D+02 +C4H7O2_M MethylPropionate R *CH2CH2C(O)OCH3 HF298=-54.772+/-2 kcal REF=Elke Goos + 3 T03/08 C 4.00H 7.00O 2.00 0.00 0.00 0 87.0971800 -229166.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22017.722 + 1.571177985D+03-2.382229816D+01 1.831767278D+00 8.774908910D-02-4.147956080D-04 + 1.293456927D-06-1.537244003D-09 0.000000000D+00-3.003906177D+04 1.866615080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22017.722 +-2.935642414D+05 5.013490320D+03-2.777372065D+01 1.293338634D-01-1.481294366D-04 + 9.250688860D-08-2.392593164D-11 0.000000000D+00-5.344219980D+04 1.859697199D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22017.722 + 6.134845430D+06-2.601348737D+04 5.031621690D+01-4.367366170D-03 7.225352970D-07 +-6.345389580D-11 2.299022946D-15 0.000000000D+00 1.248132715D+05-2.971192645D+02 +C4H7O2_M Ethyl Acetate Rad CH3C(O)OCH2CH2* HF298=-56.590+/-2 kcal REF=Burcat G3B3 + 3 T03/08 C 4.00H 7.00O 2.00 0.00 0.00 0 87.0971800 -236772.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21897.952 + 2.923391864D+03-1.994093395D+02 8.945264740D+00-8.012575890D-03 1.577660564D-04 +-4.079534120D-07 5.117613400D-10 0.000000000D+00-3.046761195D+04-7.703760730D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21897.952 +-2.618416165D+05 4.725889140D+03-2.731406546D+01 1.289339703D-01-1.497305559D-04 + 9.465939540D-08-2.472877984D-11 0.000000000D+00-5.272101510D+04 1.833615262D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21897.952 + 6.246558680D+06-2.633283679D+04 5.034968920D+01-4.726000540D-03 8.191586580D-07 +-7.542595230D-11 2.868560392D-15 0.000000000D+00 1.260538315D+05-2.971447358D+02 +C4H7O2_M CH2=CHCH2CH2OO* 1-Butene4-Peroxy Rad HF298=60.66+/-8 kJ REF=THERGAS + 3 T11/10 C 4.00H 7.00O 2.00 0.00 0.00 0 87.0971800 60660.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21144.927 +-2.770534207D+02-4.594288840D+01 5.819912810D+00 1.562527246D-02 6.587407910D-05 +-2.828307914D-07 5.708713530D-10 0.000000000D+00 4.843101200D+03 5.295245390D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21144.927 +-3.151166867D+05 5.717497750D+03-3.454391550D+01 1.506962356D-01-1.795312205D-04 + 1.148256788D-07-3.013893293D-11 0.000000000D+00-2.136247199D+04 2.211112259D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21144.927 + 5.421616950D+06-2.400706943D+04 4.807073090D+01-3.162857300D-03 4.149771550D-07 +-2.788811598D-11 7.165326480D-16 0.000000000D+00 1.467225935D+05-2.817911301D+02 +1-C4H8_M 1-buten CH2=CHC2H5 HF298=-0.031+/-0.47 kJ REF=ATcT A + 3 T05/09 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 -31.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17236.221 + 3.574412600D+02-9.532500880D+01 9.058914430D+00-8.741258270D-02 9.502472300D-04 +-3.705453290D-06 5.366710190D-09 0.000000000D+00-1.855138054D+03-9.159192730D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17236.221 +-3.635894320D+05 5.702988220D+03-2.986524161D+01 1.126073508D-01-1.124346202D-04 + 6.268448610D-08-1.488554216D-11 0.000000000D+00-2.894075828D+04 1.948694906D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17236.221 + 6.115872770D+06-2.685763139D+04 4.819662880D+01-4.780178150D-03 8.506533750D-07 +-8.291575300D-11 3.402277660D-15 0.000000000D+00 1.580436937D+05-2.957385718D+02 +C4H8_M Isobuten CH3C(CH3)=CH2 HF298=-3.864 kcal Burcat G3B3 Vib=Shimanouchi + 3 T05/09 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 -16166.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16219.622 +-5.405662020D+03 3.842143730D+02-6.209538130D+00 1.152691061D-01-4.280470640D-04 + 8.311137520D-07-3.072448613D-10 0.000000000D+00-5.122592850D+03 4.919286030D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16219.622 +-3.057715067D+05 5.650790040D+03-3.647015370D+01 1.496114647D-01-1.827187131D-04 + 1.206020533D-07-3.263786930D-11 0.000000000D+00-2.955071456D+04 2.221113269D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16219.622 + 5.909747520D+06-2.572239247D+04 4.729471840D+01-4.483842240D-03 8.084912640D-07 +-7.804345900D-11 3.121179651D-15 0.000000000D+00 1.491319443D+05-2.903831777D+02 +C4H8_M Cyclobutan HF298=28.40 kJ TRC Vib Webbook B3LYP/6-31G* + 3 T01/12 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 28400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13597.402 + 1.522925266D+03-4.478956570D+01 3.006143576D+00 4.582875160D-02-4.457320600D-04 + 2.024340743D-06-2.789577855D-09 0.000000000D+00 1.995272245D+03 7.663521010D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13597.402 +-3.344559490D+05 7.053572280D+03-5.095147140D+01 1.912293507D-01-2.375285522D-04 + 1.570283192D-07-4.237981830D-11 0.000000000D+00-2.939459001D+04 2.954765934D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13597.402 + 5.609407020D+06-2.635475393D+04 4.875525730D+01-4.659469340D-03 8.452447650D-07 +-8.203936190D-11 3.297636980D-15 0.000000000D+00 1.569065302D+05-3.052332210D+02 +C4H8CL2S_M MUSTARD S(CH2CH2Cl)2 REF=Melius BAC/MP4 P28L + 3 S03/01 CL 2.00S 1.00C 4.00H 8.00 0.00 0 159.0777200 -124766.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27569.060 +-2.087431777D+03 1.479563772D+02-6.815295680D-01 1.716795640D-01-1.123154864D-03 + 3.964721580D-06-5.107842070D-09 0.000000000D+00-1.879673753D+04 2.871376192D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27569.060 +-3.228529730D+05 6.416241850D+03-4.002018840D+01 1.843529903D-01-2.253414201D-04 + 1.471734326D-07-3.938447080D-11 0.000000000D+00-4.718919900D+04 2.521361105D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27569.060 + 5.587570460D+06-2.693340661D+04 5.831661920D+01-4.919289000D-03 9.083338110D-07 +-8.976946520D-11 3.673985310D-15 0.000000000D+00 1.389133537D+05-3.421568280D+02 +C4H8O_M Cyclobutanol cy-C4H7OH HF298=-34.656+/-2 kcal Burcat G3B3 + 3 T12/11 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -145126.224 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16488.532 +-5.168973860D+02 7.951476530D+01 3.284304450D-01 6.406973920D-02-3.289759580D-04 + 1.157262548D-06-1.233131727D-09 0.000000000D+00-1.964136784D+04 2.176043845D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16488.532 +-3.285511360D+05 6.824650710D+03-4.935625040D+01 1.997028695D-01-2.529697544D-04 + 1.689143620D-07-4.577649200D-11 0.000000000D+00-4.967847110D+04 2.881448005D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16488.532 + 5.430949790D+06-2.553062253D+04 5.049952030D+01-4.011615640D-03 6.820913730D-07 +-6.179822480D-11 2.309195350D-15 0.000000000D+00 1.301224758D+05-3.093407008D+02 +C4H8O_M Methyl Allyl alcohol H2C=C(CH3)CH2OH G3B3 calc. HF298=-38.51 kcal + 3 T 7/04 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -161142.576 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18621.809 +-5.354901050D+03 4.580335710D+02-1.065740845D+01 2.032168220D-01-1.054087412D-03 + 3.088672057D-06-3.523029550D-09 0.000000000D+00-2.299927520D+04 6.616628730D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18621.809 +-3.294396650D+05 5.770375280D+03-3.526594690D+01 1.495458083D-01-1.765518700D-04 + 1.126955898D-07-2.956592771D-11 0.000000000D+00-4.814432930D+04 2.187828266D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18621.809 + 6.467841400D+06-2.719688982D+04 5.043952190D+01-4.018636020D-03 6.628481240D-07 +-5.819982540D-11 2.103256203D-15 0.000000000D+00 1.406627732D+05-3.076685285D+02 +C4H8O_M n-Butanal HF298=-49.268 kcal Burcat G3B3 + 3 T05/09 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -206137.312 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18472.548 +-5.257805370D+03 4.204258570D+02-9.324493880D+00 2.006873279D-01-1.132952514D-03 + 3.499090260D-06-4.164693090D-09 0.000000000D+00-2.829886597D+04 6.166810320D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18472.548 +-3.927643980D+05 6.744202640D+03-3.957773820D+01 1.523972958D-01-1.697248890D-04 + 1.026940514D-07-2.588288924D-11 0.000000000D+00-5.820025810D+04 2.465294309D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18472.548 + 6.155232970D+06-2.792610669D+04 5.278695090D+01-5.730915270D-03 1.075050766D-06 +-1.073774640D-10 4.433898140D-15 0.000000000D+00 1.381307473D+05-3.223759950D+02 +C4H8O_M 2-butanone CH3-C(O)-C2H5 HF298=-57.312+/-2 kcal REF=Burcat G3B3 + 3 T09/10 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -239793.408 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20753.772 + 1.070044645D+03-1.783513883D+02 1.161690688D+01-9.956452150D-02 1.082248205D-03 +-4.269030940D-06 6.191387270D-09 0.000000000D+00-3.087777577D+04-1.872333191D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20753.772 +-4.097260810D+05 6.220274570D+03-3.031570687D+01 1.182408142D-01-1.208293283D-04 + 6.901251360D-08-1.669168697D-11 0.000000000D+00-6.093298500D+04 2.017227412D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20753.772 + 7.161193910D+06-2.978749305D+04 5.277633100D+01-5.966025300D-03 1.159779235D-06 +-1.218906590D-10 5.258996320D-15 0.000000000D+00 1.476633398D+05-3.223961790D+02 +C4H8O_M Di-Methyl OXYRAN (t-Di-Methyl Ethylene Oxide) G3B3 calc. HF298=-32.90 kcal + 3 T 7/04 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -137657.784 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17777.027 +-7.163747680D+03 5.796481380D+02-1.355613655D+01 2.338293125D-01-1.252346539D-03 + 3.669728290D-06-4.146487910D-09 0.000000000D+00-2.047184840D+04 7.737426860D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17777.027 +-3.942600450D+05 7.001246590D+03-4.387203550D+01 1.732653143D-01-2.101202281D-04 + 1.362933709D-07-3.614999050D-11 0.000000000D+00-5.078549460D+04 2.643134424D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17777.027 + 6.221596760D+06-2.693332036D+04 5.038280970D+01-4.329237370D-03 7.480292970D-07 +-6.910199440D-11 2.641616586D-15 0.000000000D+00 1.413551496D+05-3.088261781D+02 +C4H8O_M Ethyl OXYRAN (Ethyl-Ethylene-Oxide) G3B3 calc. HF298=-27.71 kcal + 3 T 7/04 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -115959.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17582.301 +-3.166342920D+03 2.369803175D+02-3.305089260D+00 1.178283116D-01-6.311529600D-04 + 1.919760999D-06-2.066352190D-09 0.000000000D+00-1.679902826D+04 3.772933390D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17582.301 +-4.319163580D+05 7.892588200D+03-5.017805560D+01 1.883152865D-01-2.271750519D-04 + 1.463563740D-07-3.860031280D-11 0.000000000D+00-5.203745350D+04 3.007368748D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17582.301 + 6.488711880D+06-2.828118199D+04 5.192475230D+01-4.650523600D-03 7.606182910D-07 +-6.580306160D-11 2.338114235D-15 0.000000000D+00 1.520492813D+05-3.191230870D+02 +C4H8O_M tetrahydrofuran cy HF298=-43.618+/-2 kcal REF=Burcat G3B3 + 3 T09/10 C 4.00H 8.00O 1.00 0.00 0.00 0 72.1057200 -182497.712 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15450.482 +-3.157852711D+03 2.394530084D+02-2.171218891D+00 1.020072001D-01-7.105506610D-04 + 2.652047799D-06-3.429451490D-09 0.000000000D+00-2.456465980D+04 3.402875690D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15450.482 +-4.806709470D+05 9.061100840D+03-5.978471290D+01 2.095626063D-01-2.489132336D-04 + 1.576715172D-07-4.100515670D-11 0.000000000D+00-6.477066770D+04 3.519751200D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15450.482 + 6.191749590D+06-2.885387820D+04 5.294523590D+01-4.986610210D-03 8.982231670D-07 +-8.674453650D-11 3.474666760D-15 0.000000000D+00 1.463211624D+05-3.293371300D+02 +C4H8O2_M Butyric acid CH3CH2CH2COOH HF298=-108.934+/-2 kcal REF=Burcat G3B3 + 3 T12/07 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -455779.856 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20736.260 + 1.538234491D+03-4.522287490D+01 2.823575876D+00 8.477855820D-02-5.436652710D-04 + 2.010028874D-06-2.667208994D-09 0.000000000D+00-5.708868340D+04 1.433971933D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20736.260 +-4.107327110D+05 7.129416750D+03-4.131042930D+01 1.595166679D-01-1.784730607D-04 + 1.086094980D-07-2.744315511D-11 0.000000000D+00-9.021374010D+04 2.606585759D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20736.260 + 7.174550200D+06-3.060063930D+04 5.560183750D+01-5.416618110D-03 9.432264320D-07 +-8.751259400D-11 3.360637820D-15 0.000000000D+00 1.254354333D+05-3.381292110D+02 +C4H8O2_M Methyl Propionate C2H5C(O)OCH3 HF298=-104.515+/-2 kcal REF=Burcat G3B3 + 3 T12/07 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -437290.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22381.109 + 3.404580600D+03-2.059068621D+02 6.227080390D+00 7.272737800D-02-5.308495510D-04 + 2.057137181D-06-2.815924884D-09 0.000000000D+00-5.456245970D+04-1.726120753D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22381.109 +-4.198737080D+05 7.026924020D+03-3.751398780D+01 1.440342978D-01-1.511405802D-04 + 8.678031840D-08-2.093544556D-11 0.000000000D+00-8.808190320D+04 2.431818421D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22381.109 + 6.948187650D+06-3.046132297D+04 5.661404860D+01-6.293779540D-03 1.127858817D-06 +-1.075973070D-10 4.257616710D-15 0.000000000D+00 1.260596884D+05-3.429142440D+02 +C4H8O2_M Ethyl Acetate CH3C(O)OC2H5 HF298=-107.206+/-2 kcal REF=Burcat G3B3 + 3 T04/08 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -448549.904 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22352.255 + 1.320693053D+03-1.073269258D+02 4.940613160D+00 8.129438440D-02-5.820623880D-04 + 2.247496966D-06-3.080670274D-09 0.000000000D+00-5.628129060D+04 4.690863890D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22352.255 +-3.931773760D+05 6.724990200D+03-3.669702160D+01 1.440778537D-01-1.531791615D-04 + 8.901168350D-08-2.169514819D-11 0.000000000D+00-8.785777680D+04 2.379286393D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22352.255 + 6.959703070D+06-3.051408575D+04 5.687517020D+01-6.570444440D-03 1.213959659D-06 +-1.191177190D-10 4.833989150D-15 0.000000000D+00 1.249638145D+05-3.442707890D+02 +C4H8O2_M 1,4 Dioxane Cy HF298=-70.523+/-2 kcal REF=Burcat G3B3 + 3 T08/10 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -295068.232 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17180.124 +-4.553908100D+03 2.832041408D+02-2.542286864D+00 8.387065920D-02-3.563187330D-04 + 1.034976483D-06-1.018422714D-09 0.000000000D+00-3.850364900D+04 3.569661350D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17180.124 +-5.295440930D+05 9.308313690D+03-5.831123800D+01 2.065416974D-01-2.368259681D-04 + 1.454500375D-07-3.689062270D-11 0.000000000D+00-8.027177990D+04 3.447967810D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17180.124 + 6.291818250D+06-3.005694726D+04 5.709332310D+01-5.512577940D-03 1.025038911D-06 +-1.022035079D-10 4.224421110D-15 0.000000000D+00 1.388231699D+05-3.559217910D+02 +C4H7OOH_M 1-Peroxy-3-butene CH2=CHCH2CH2OOH HF298=-18.221+/-2 kcal Burcat G3B3 + 3 T10/10 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -76236.664 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21461.414 + 1.025183122D+03 2.387499742D+01-7.866152950D-01 1.318170686D-01-7.717028410D-04 + 2.565383989D-06-3.145091202D-09 0.000000000D+00-1.170064632D+04 2.681654709D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21461.414 +-3.616899250D+05 6.561865120D+03-4.030576660D+01 1.704151220D-01-2.050082434D-04 + 1.320357456D-07-3.479760380D-11 0.000000000D+00-4.175960440D+04 2.505488731D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21461.414 + 6.234530980D+06-2.690237909D+04 5.227799920D+01-3.545391530D-03 5.124855130D-07 +-3.901043400D-11 1.194165102D-15 0.000000000D+00 1.479479369D+05-3.126378895D+02 +C4H8O4_M 1,3,5,7 Tetraoxocan cy HF298=-151.882+/-2. kcal REF=Burcat G3B3 + 3 T08/10 C 4.00H 8.00O 4.00 0.00 0.00 0 120.1039200 -635474.288 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.237 +-5.055863900D+03 3.381419220D+02-5.115193270D+00 1.210766335D-01-4.368012900D-04 + 9.960454460D-07-7.133724610D-10 0.000000000D+00-8.000005600D+04 4.550086060D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.237 +-6.195947900D+05 1.051962246D+04-6.436250450D+01 2.334183609D-01-2.658610190D-04 + 1.610996462D-07-4.025260690D-11 0.000000000D+00-1.275797802D+05 3.787077080D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.237 + 6.256526610D+06-3.144940925D+04 6.398488190D+01-5.838064920D-03 1.093170986D-06 +-1.097692323D-10 4.568471400D-15 0.000000000D+00 1.037551569D+05-3.969640900D+02 +C4H8S_M TetraHydroThiophene HF298=-7.338 kcal REF=Burcat G3B3 + 3 T12/08 C 4.00H 8.00S 1.00 0.00 0.00 0 88.1723200 -30702.192 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15992.589 + 9.509889640D+02-7.344428130D+01 5.661827970D+00-7.825336840D-03 9.849189710D-05 +-7.836168400D-08 1.390883829D-10 0.000000000D+00-5.381231470D+03 2.013409624D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15992.589 +-3.507732890D+05 7.015892400D+03-4.921018340D+01 1.921550426D-01-2.350990223D-04 + 1.534050971D-07-4.099814670D-11 0.000000000D+00-3.691821920D+04 2.899226027D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15992.589 + 5.507816610D+06-2.678335657D+04 5.230090290D+01-4.935401790D-03 9.149840080D-07 +-9.076636350D-11 3.727727280D-15 0.000000000D+00 1.509537026D+05-3.221628330D+02 +C4H8S2_M 1,4 Dithiane HF298=4.932 kcal REF= Burcat G3B3 + 3 T11/08 C 4.00H 8.00S 2.00 0.00 0.00 0 120.2383200 20635.488 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19052.689 +-4.243674990D+03 3.425070360D+02-6.492863410D+00 1.402954666D-01-6.655666940D-04 + 2.057711463D-06-2.346788990D-09 0.000000000D+00-8.580839850D+02 5.161608410D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19052.689 +-2.700674711D+05 5.561514000D+03-4.053893740D+01 1.839198469D-01-2.300001252D-04 + 1.527666638D-07-4.138045740D-11 0.000000000D+00-2.444951009D+04 2.414967085D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19052.689 + 5.302861670D+06-2.611133756D+04 5.482287490D+01-4.746697840D-03 8.731577440D-07 +-8.592194110D-11 3.500379000D-15 0.000000000D+00 1.518617806D+05-3.322909650D+02 +C4H8S2_M 1,3 Dithiane HF298=1.182 kcal REF=Burcat G3B3 + 3 T11/08 C 4.00H 8.00S 2.00 0.00 0.00 0 120.2383200 4945.488 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19263.150 +-4.454070120D+03 3.682438730D+02-7.666001550D+00 1.636839507D-01-8.508000200D-04 + 2.718593040D-06-3.227832500D-09 0.000000000D+00-2.838782695D+03 5.642119720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19263.150 +-2.463606792D+05 5.239897590D+03-3.876622720D+01 1.796093280D-01-2.242754606D-04 + 1.490642168D-07-4.046059990D-11 0.000000000D+00-2.480525808D+04 2.323960603D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19263.150 + 5.153698390D+06-2.585015880D+04 5.487432690D+01-4.826384380D-03 8.991869500D-07 +-8.956627390D-11 3.691171840D-15 0.000000000D+00 1.480719760D+05-3.313897550D+02 +C4H9_M n-butyl Radical Ruscic G3B3 calc. HF298=19.55 kcal + 3 T 7/04 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 81801.384 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18215.583 +-4.455716920D+03 3.745702640D+02-8.335908210D+00 1.864087416D-01-1.037079055D-03 + 3.186200710D-06-3.762843230D-09 0.000000000D+00 6.520901920D+03 5.549346880D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18215.583 +-3.649565630D+05 6.383377960D+03-3.837258020D+01 1.529180141D-01-1.795907724D-04 + 1.151968516D-07-3.046839407D-11 0.000000000D+00-2.173812939D+04 2.364198411D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18215.583 + 7.383354750D+06-3.027061163D+04 5.271781520D+01-4.905879500D-03 8.532567760D-07 +-7.946197170D-11 3.066617980D-15 0.000000000D+00 1.896053000D+05-3.271807010D+02 +C4H9_M s-BUTYL RADICAL Burcat G3B3 calc + 3 T 6/04 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 70224.256 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17600.211 +-6.028755900D+03 4.320850560D+02-6.674478950D+00 1.397307858D-01-6.718785550D-04 + 1.801480689D-06-1.763894467D-09 0.000000000D+00 4.953175840D+03 5.390758270D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17600.211 +-4.041345580D+05 7.016207240D+03-4.168382680D+01 1.548745242D-01-1.781318990D-04 + 1.124319437D-07-2.942069729D-11 0.000000000D+00-2.597517186D+04 2.582491665D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17600.211 + 7.370704700D+06-3.063117675D+04 5.232016700D+01-5.227141420D-03 9.358410820D-07 +-8.985661620D-11 3.579715860D-15 0.000000000D+00 1.904617698D+05-3.241483890D+02 +C4H9_M ISOBUTYL RADICAL Burcat G3B3 calc. HF298=17.635 kcal + 3 T 6/04 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 73784.840 + 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 18183.870 + 4.547183040D+00-4.305351910D-02 8.782994330D-04-4.064451920D-06 6.430690800D-09 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 6.684518690D+03 7.777354550D+00 + 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 18183.870 + 3.246800720D+00 2.375211555D-02 3.198663650D-05-5.959778650D-08 2.627466183D-11 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 6.673257560D+03 1.011447720D+01 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 18183.870 + 9.886194540D+00 2.250541045D-02-7.914261140D-06 1.259810617D-09-7.472635650D-14 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 4.012993870D+03-2.825019524D+01 +t-C4H9_M t-Butyl Radical G3B3 calc. HF298=13.155 kcal HF0=18.55 kcal + 3 T 6/04 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 55040.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17641.745 +-6.865720960D+03 4.629502680D+02-6.278457250D+00 1.354169050D-01-6.724110780D-04 + 1.832048087D-06-1.829593582D-09 0.000000000D+00 2.994827929D+03 5.299941870D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17641.745 +-4.243657510D+05 7.221822590D+03-4.124530810D+01 1.455634211D-01-1.577111287D-04 + 9.502666610D-08-2.405598332D-11 0.000000000D+00-2.890616201D+04 2.584270429D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17641.745 + 7.630370770D+06-3.198102280D+04 5.352771820D+01-5.764264440D-03 1.063228612D-06 +-1.052268528D-10 4.320117830D-15 0.000000000D+00 1.968891799D+05-3.337812450D+02 +C4H9N_M PYRROLIDINE TETRAHYDROPYRROLE, TETRAMETHYLENEIMINE + 3 T12/96 C 4.00H 9.00N 1.00 0.00 0.00 0 71.1210000 -3590.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16176.885 + 4.789649550D+03-2.936324005D+02 9.999671510D+00-1.071089096D-02-1.755621476D-04 + 1.329925356D-06-1.987785566D-09 0.000000000D+00-1.387055292D+03-1.756600928D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16176.885 +-4.900192360D+05 9.728898320D+03-6.637497790D+01 2.345867761D-01-2.846157498D-04 + 1.839749468D-07-4.876563120D-11 0.000000000D+00-4.596957930D+04 3.864204630D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16176.885 + 6.211912630D+06-3.030430778D+04 5.677144140D+01-5.571292410D-03 1.035300038D-06 +-1.030358598D-10 4.225197360D-15 0.000000000D+00 1.752530661D+05-3.544276980D+02 +C4H9NO2_M Nitrobutane HF298=-36.437+/-2 kcal REF=Burcat G3B3 + 3 T03/10 C 4.00H 9.00N 1.00O 2.00 0.00 0 103.1198000 -152452.408 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23794.454 +-2.727672005D+03 1.666203286D+02-9.576286780D-01 1.243582125D-01-6.905002430D-04 + 2.438853303D-06-3.228857740D-09 0.000000000D+00-2.174912723D+04 3.166402350D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23794.454 +-4.556230800D+05 7.923608690D+03-4.736410950D+01 1.907401624D-01-2.146737504D-04 + 1.287796571D-07-3.194292480D-11 0.000000000D+00-5.770837700D+04 2.927525466D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23794.454 + 6.248015390D+06-3.056330167D+04 6.343604310D+01-7.440807770D-03 1.474607679D-06 +-1.541526274D-10 6.616520090D-15 0.000000000D+00 1.569378436D+05-3.826655410D+02 +C4H9NO2_M TriMethylNitroMethane (CH3)3CNO2 HF298=-43.50+/-2. kcal Burcat G3B3 + 3 T10/15 C 4.00H 9.00N 1.00O 2.00 0.00 0 103.1198000 -182004.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22569.147 +-1.687705967D+04 1.106666410D+03-2.224388079D+01 2.953143868D-01-1.269548924D-03 + 3.111141904D-06-3.044640138D-09 0.000000000D+00-2.824792837D+04 1.195657999D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22569.147 +-4.589269360D+05 7.268534360D+03-4.092201590D+01 1.670431877D-01-1.728905549D-04 + 9.504048740D-08-2.166598248D-11 0.000000000D+00-5.871611080D+04 2.543670237D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22569.147 + 5.489392900D+06-2.851532826D+04 6.162433080D+01-6.303341520D-03 1.244603453D-06 +-1.305679836D-10 5.640093940D-15 0.000000000D+00 1.399586793D+05-3.742230170D+02 +C4H9N3O5_M Ethyl-NENA C2H5-N(NO2)CH2CH2ONO2 HF298=32.0 NIST 94 + 3 T 9/14 C 4.00H 9.00N 3.00O 5.00 0.00 0 179.1314800 -133900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35796.219 +-1.305788344D+03 5.933816790D+01 2.125890286D+00 1.565214140D-01-7.865750200D-04 + 2.500193785D-06-2.987550328D-09 0.000000000D+00-2.063025889D+04 2.166144324D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35796.219 +-5.724973760D+05 9.726336870D+03-5.429552760D+01 2.335200635D-01-2.616268606D-04 + 1.565001865D-07-3.873371670D-11 0.000000000D+00-6.561184190D+04 3.409667500D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35796.219 + 7.466360010D+06-3.669655800D+04 8.021176210D+01-7.770486680D-03 1.445121085D-06 +-1.441940507D-10 5.980527510D-15 0.000000000D+00 1.929654931D+05-4.782957280D+02 +C4H9O_M n-butoxy radical CH3CH2CH2CH2O* HF298=-56.350 kJ Burcat G3B3 calc + 3 T09/08 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -56350.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19313.813 +-3.498060630D+03 2.213741258D+02-2.308091010D+00 1.009173367D-01-4.300073080D-04 + 1.164636916D-06-1.129321571D-09 0.000000000D+00-9.819548150D+03 3.682076950D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19313.813 +-4.911564000D+05 8.277101770D+03-4.861239890D+01 1.780443144D-01-1.939265722D-04 + 1.127857171D-07-2.725108839D-11 0.000000000D+00-4.750066020D+04 2.985556952D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19313.813 + 5.258811430D+06-2.683759746D+04 5.520383520D+01-5.752461120D-03 1.052308356D-06 +-1.031927648D-10 4.213645990D-15 0.000000000D+00 1.466734172D+05-3.336980130D+02 +C4H9O_M i-butoxy radical (CH3)2CHCH2O* HF298=-65.07 kJ Burcat G3B3 calc + 3 A08/04 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -65069.568 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18294.072 +-1.208637219D+04 8.210091200D+02-1.674303696D+01 2.279426044D-01-9.669911880D-04 + 2.282413914D-06-2.035957078D-09 0.000000000D+00-1.269012113D+04 9.532912940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18294.072 +-4.548010730D+05 7.443052380D+03-4.372427990D+01 1.665804070D-01-1.820808753D-04 + 1.073586337D-07-2.635496440D-11 0.000000000D+00-4.471757550D+04 2.674311398D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18294.072 + 5.663474030D+06-2.763506346D+04 5.518597920D+01-5.374181990D-03 1.027712880D-06 +-1.052036166D-10 4.455204170D-15 0.000000000D+00 1.513366543D+05-3.382039840D+02 +C4H9O_M s-butoxy radical CH3CH(O*)CH2CH3 HF298=-69.84 kJ Burcat G3B3 calc + 3 A09/04 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -69843.512 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18700.128 +-8.398527430D+03 5.333835370D+02-8.990875130D+00 1.464532558D-01-5.287278720D-04 + 1.032428791D-06-5.204746190D-10 0.000000000D+00-1.241129647D+04 6.407518950D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18700.128 +-4.681104270D+05 7.875394340D+03-4.708385840D+01 1.769408482D-01-1.955493627D-04 + 1.153613644D-07-2.822006410D-11 0.000000000D+00-4.715446780D+04 2.863550822D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18700.128 + 5.098477150D+06-2.606787286D+04 5.422400860D+01-5.279475870D-03 9.730813690D-07 +-9.593376250D-11 3.926501460D-15 0.000000000D+00 1.403982430D+05-3.292259740D+02 +C4H9O_M T butoxy radical (CH3)3CO* HF298=-20.775 kcal G3B3 calc + 3 T08/04 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -86922.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18637.211 +-1.717396532D+04 1.071501904D+03-2.019664831D+01 2.267648553D-01-7.120666420D-04 + 9.160513030D-07 2.134032473D-10 0.000000000D+00-1.627629243D+04 1.113433077D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18637.211 +-4.061722330D+05 6.490515360D+03-3.777743090D+01 1.531104200D-01-1.649137602D-04 + 9.523242600D-08-2.285000359D-11 0.000000000D+00-4.305931820D+04 2.327956434D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18637.211 + 5.090017260D+06-2.544453448D+04 5.327690810D+01-4.872635280D-03 9.267027520D-07 +-9.444977570D-11 3.985701710D-15 0.000000000D+00 1.349543358D+05-3.242474510D+02 +C4H9O_M DiEthyl Ether Alfa Radical C2H5OCH2CH2* HF298=-10.5391 kcal Burcat G3B3 + 3 T10/08 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -44095.176 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21497.570 + 3.444308450D+02-2.408526217D+01 2.701578580D+00 7.031649870D-02-2.710831070D-04 + 6.664512670D-07-5.000992360D-10 0.000000000D+00-7.783706690D+03 1.481482373D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21497.570 +-5.391453810D+05 8.849800090D+03-4.941485950D+01 1.796024100D-01-1.946154944D-04 + 1.115081619D-07-2.640255706D-11 0.000000000D+00-4.927250020D+04 3.064738919D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21497.570 + 4.904915760D+06-2.504821657D+04 5.354660940D+01-5.231060560D-03 8.955544190D-07 +-8.266465640D-11 3.177673830D-15 0.000000000D+00 1.372322410D+05-3.182612700D+02 +C4H9O_M DiEthyl Ether Beta Rad C2H5-O-CH*CH3 HF298=-17.853 kcal Burcat G3B3 + 3 T10/08 C 4.00H 9.00O 1.00 0.00 0.00 0 73.1136600 -74696.952 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21922.059 + 2.590314052D+03-2.070430076D+02 8.456866930D+00 8.670621550D-03 2.665958777D-05 + 4.655004630D-09 2.965830712D-11 0.000000000D+00-1.096279781D+04-8.158543960D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21922.059 +-4.395883510D+05 7.452596230D+03-4.219196100D+01 1.641744598D-01-1.849107098D-04 + 1.121042873D-07-2.812397172D-11 0.000000000D+00-4.621229610D+04 2.658332033D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21922.059 + 7.105655470D+06-3.037734900D+04 5.669613730D+01-6.362943550D-03 1.100110952D-06 +-1.002427188D-10 3.744023010D-15 0.000000000D+00 1.694555374D+05-3.434173290D+02 +C4H9O+_M Tetrahydrofuran protonated HF298=529.067+/-8 kJ Burcat G3B3 + 2 T12/14 C 4.00H 9.00O 1.00E -1.00 0.00 0 73.1131114 529067.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15892.143 + 1.898685831D+05 1.012740607D+03-2.232473210D+01 1.271994574D-01-1.445926052D-04 + 8.914445840D-08-2.263301836D-11 0.000000000D+00 6.061289340D+04 1.347566976D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15892.143 + 7.616898670D+06-3.232227940D+04 5.696378500D+01-5.055115940D-03 8.703461540D-07 +-8.056646580D-11 3.101126715D-15 0.000000000D+00 2.544402351D+05-3.589647370D+02 +C4H9O2_M n-Butyl Peroxy rad C4H9OO* HF298=-15.18433+/-2 kcal Burcat G3B3 + 3 T04/09 C 4.00H 9.00O 2.00 0.00 0.00 0 89.1130600 -63529.856 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22216.873 +-4.745716840D+03 3.704163270D+02-7.991318920D+00 2.225032982D-01-1.341872683D-03 + 4.271605770D-06-5.142501170D-09 0.000000000D+00-1.145011612D+04 5.830503710D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22216.873 +-5.565582150D+05 9.625397430D+03-5.670397420D+01 2.073236525D-01-2.396536543D-04 + 1.481895076D-07-3.777597590D-11 0.000000000D+00-5.481546840D+04 3.457228290D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22216.873 + 6.813263120D+06-3.098261435D+04 5.955700070D+01-5.860679240D-03 1.010940505D-06 +-9.307475200D-11 3.559162410D-15 0.000000000D+00 1.726889586D+05-3.614679570D+02 +C4H9O2_M s-Butyl Peroxy rad CH3CH(O-O*)C2H5 HF298=-20.1755+/-2. kcal Burcat G3B3 + 3 T04/09 C 4.00H 9.00O 2.00 0.00 0.00 0 89.1130600 -84416.384 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22482.476 +-7.629148960D+03 5.901303300D+02-1.363975395D+01 2.767433991D-01-1.591015408D-03 + 4.931600910D-06-5.916669980D-09 0.000000000D+00-1.469044713D+04 8.167603350D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22482.476 +-4.870670050D+05 8.469342660D+03-5.064990610D+01 1.977422527D-01-2.344547078D-04 + 1.481803192D-07-3.841816630D-11 0.000000000D+00-5.193248570D+04 3.102441566D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22482.476 + 6.659999480D+06-2.964336289D+04 5.791055310D+01-5.363948820D-03 8.952148790D-07 +-7.929001980D-11 2.901447394D-15 0.000000000D+00 1.624111799D+05-3.489582580D+02 +C4H9O2_M tert-Butyl Peroxy rad (CH3)3COO* HF298=-25.433+/-2 kcal REF=Elke Goos + 3 T04/08 C 4.00H 9.00O 2.00 0.00 0.00 0 89.1130600 -106411.672 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22747.923 +-1.210420934D+04 8.935168430D+02-2.055190640D+01 3.243668290D-01-1.645932046D-03 + 4.572508110D-06-4.998616460D-09 0.000000000D+00-1.836193580D+04 1.101774916D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22747.923 +-3.974029490D+05 6.860059020D+03-4.137890980D+01 1.799181756D-01-2.208699307D-04 + 1.447691541D-07-3.866724680D-11 0.000000000D+00-4.719319660D+04 2.557538546D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22747.923 + 6.998896110D+06-2.926623228D+04 5.619938820D+01-4.300901470D-03 6.526438170D-07 +-5.152148740D-11 1.625655584D-15 0.000000000D+00 1.589164586D+05-3.386571600D+02 +C4H10FO2P_M Sarin HF298=-240.40+/-20. kcal REF=Glaude JPC A 119(42),2015,10527 + 3 T 9/16 C 4.00H 10.00F 1.00O 2.00P 1.00 0 140.0931642 -1005833.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30443.483 +-1.273804166D+04 8.990405510D+02-2.234075731D+01 4.019819340D-01-1.989037010D-03 + 5.079410250D-06-4.922677010D-09 0.000000000D+00-1.274825279D+05 1.131767901D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30443.483 +-5.705608360D+05 9.270610350D+03-5.000960880D+01 2.105715479D-01-2.491963263D-04 + 1.588228879D-07-4.160130320D-11 0.000000000D+00-1.682486266D+05 3.093146101D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30443.483 + 8.440644270D+06-3.584689320D+04 7.013302470D+01-6.495325650D-03 1.162263589D-06 +-1.108376847D-10 4.371189530D-15 0.000000000D+00 8.877348830D+04-4.267491330D+02 +C4H10N2_M 1,4-PIPERAZINE Burcat G3B3 calc HF298=7.66 kcal. + 3 A03/05 C 4.00H 10.00N 2.00 0.00 0.00 0 86.1356800 32057.808 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16632.540 +-4.881574820D+03 3.376099860D+02-4.637502230D+00 9.377332700D-02-3.650278690D-04 + 1.040975548D-06-9.856816140D-10 0.000000000D+00 7.655835620D+02 4.408221740D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16632.540 +-5.676969110D+05 1.012728896D+04-6.624207290D+01 2.365870559D-01-2.745519964D-04 + 1.706745546D-07-4.369006730D-11 0.000000000D+00-4.440611570D+04 3.839677300D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16632.540 + 7.914951230D+06-3.607728490D+04 6.552598630D+01-5.989469690D-03 1.059509083D-06 +-1.005906816D-10 3.964848110D-15 0.000000000D+00 2.148511031D+05-4.174447130D+02 +C4H10O_M n-butanol C4H9OH HF298=-65.961+/-2. kcal Burcat G3B3 + 3 T12/11 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -275981.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20634.183 +-6.025524530D+02 5.109255550D+01 7.782099300D-01 8.928769440D-02-4.145495210D-04 + 1.073923684D-06-6.894266970D-10 0.000000000D+00-3.579893560D+04 2.299522948D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20634.183 +-3.963907630D+05 7.698292680D+03-5.082381360D+01 2.051695814D-01-2.580125839D-04 + 1.733919704D-07-4.747232300D-11 0.000000000D+00-7.039070720D+04 3.055252949D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20634.183 + 7.848298650D+06-3.366876070D+04 6.122991680D+01-7.044930830D-03 1.315576657D-06 +-1.307043130D-10 5.337020940D-15 0.000000000D+00 1.651034059D+05-3.772372530D+02 +2-C4H10O_M 2-Butanol CH3CH(OH)C2H5 HF298=-70.586 kcal Burcat B3G3 + 3 T04/10 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -295331.824 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21134.256 +-4.364929290D+03 3.512130140D+02-7.100238710D+00 1.740059788D-01-8.546581810D-04 + 2.376817727D-06-2.477004632D-09 0.000000000D+00-3.912980990D+04 5.428961400D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21134.256 +-4.323531960D+05 7.560214990D+03-4.578018100D+01 1.837216144D-01-2.207221812D-04 + 1.433154628D-07-3.819834000D-11 0.000000000D+00-7.287683460D+04 2.802820169D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21134.256 + 7.447546350D+06-3.151375461D+04 5.765689360D+01-4.832516670D-03 7.689923920D-07 +-6.520625240D-11 2.281860025D-15 0.000000000D+00 1.501311274D+05-3.533180560D+02 +C4H10O_M Isobutanol CH3CH(CH3)CH2OH HF298=-283.8+/-0.9 kJ REF=Connett JCT 1975 + 3 T 3/13 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -283800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21034.903 +-4.526045150D+03 3.894990270D+02-9.368056590D+00 2.086381631D-01-1.082507283D-03 + 3.061645109D-06-3.210441140D-09 0.000000000D+00-3.781393620D+04 6.216312280D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21034.903 +-3.611367010D+05 6.634948420D+03-4.181145640D+01 1.776379657D-01-2.175801578D-04 + 1.441808681D-07-3.913636700D-11 0.000000000D+00-6.692112870D+04 2.562410449D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21034.903 + 7.804181310D+06-3.269305130D+04 5.932659700D+01-5.801914440D-03 1.022611044D-06 +-9.759760580D-11 3.838232300D-15 0.000000000D+00 1.588682595D+05-3.651949520D+02 +T-C4H10O_M T-Butanol (CH3)3COH HF298=-75.386 kcal Burcat B3G3 + 3 T04/10 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -315415.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20607.169 +-8.727728170D+03 6.602691850D+02-1.486321015D+01 2.336008074D-01-1.000089799D-03 + 2.266500165D-06-1.770122768D-09 0.000000000D+00-4.247381470D+04 8.552837750D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20607.169 +-4.603147640D+05 7.913474700D+03-4.858342730D+01 1.961211324D-01-2.417723066D-04 + 1.594422075D-07-4.289499620D-11 0.000000000D+00-7.695779710D+04 2.920674945D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20607.169 + 7.131339030D+06-3.049546071D+04 5.723429890D+01-4.867428130D-03 8.369749200D-07 +-7.687339330D-11 2.918885473D-15 0.000000000D+00 1.410603639D+05-3.513761030D+02 +C4H10O_M DiEthylEther C2H5-O-C2H5 HF298=-60.934 kcal Burcat B3G3 + 3 T10/08 C 4.00H 10.00O 1.00 0.00 0.00 0 74.1216000 -254947.856 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20414.510 +-3.297413300D+03 2.740948675D+02-5.988898790D+00 1.811170006D-01-1.037206565D-03 + 3.241368810D-06-3.880189170D-09 0.000000000D+00-3.393149690D+04 4.758505000D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20414.510 +-6.170133740D+05 1.005144561D+04-5.612941300D+01 1.903680861D-01-1.959081043D-04 + 1.069989769D-07-2.427501237D-11 0.000000000D+00-8.019699590D+04 3.426004790D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20414.510 + 5.987720480D+06-3.045458817D+04 6.095484400D+01-7.271515830D-03 1.411859479D-06 +-1.454992456D-10 6.145054050D-15 0.000000000D+00 1.441056168D+05-3.747684260D+02 +n-C4H10O2_M n-Butyl Peroxyde C4H9OOH HF298=-48.423+/-2 kcal Burcat G3B3 calc + 3 T03/09 C 4.00H 10.00O 2.00 0.00 0.00 0 90.1210000 -202601.832 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23894.577 + 2.536608240D+02 2.009390543D+01-2.252945265D-01 1.428291340D-01-8.149866820D-04 + 2.541676677D-06-2.884860179D-09 0.000000000D+00-2.722900293D+04 2.309641029D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23894.577 +-5.888689740D+05 1.008369247D+04-5.893552510D+01 2.191933296D-01-2.563899953D-04 + 1.609626373D-07-4.154183680D-11 0.000000000D+00-7.399927090D+04 3.558822750D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23894.577 + 7.820819220D+06-3.380345220D+04 6.305120660D+01-5.010354340D-03 7.893966620D-07 +-6.650023340D-11 2.317460544D-15 0.000000000D+00 1.739091725D+05-3.875501870D+02 +C4H10O2_M t-Butyl Peroxyde (CH3)3COOH HF298=-57.622+/-2 kcal Burcat G3B3 + 3 T02/10 C 4.00H 10.00O 2.00 0.00 0.00 0 90.1210000 -241090.448 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24347.014 +-1.518452850D+04 1.175909615D+03-3.048284305D+01 4.508967680D-01-2.325936543D-03 + 6.466219700D-06-7.148114180D-09 0.000000000D+00-3.556916650D+04 1.460407069D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24347.014 +-4.427930700D+05 7.394660720D+03-4.408853000D+01 1.954061447D-01-2.410591455D-04 + 1.581796599D-07-4.218037860D-11 0.000000000D+00-6.631641310D+04 2.672562464D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24347.014 + 7.566788940D+06-3.123400602D+04 6.057758340D+01-4.325519920D-03 6.787165520D-07 +-5.579148370D-11 1.846624843D-15 0.000000000D+00 1.542733949D+05-3.693131990D+02 +C4H10O2_M 1,4 butandiol HF298=-103.262 kcal Burcat G3B3 + 3 T 8/15 C 4.00H 10.00O 2.00 0.00 0.00 0 90.1210000 -432048.208 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21603.758 +-1.044853756D+04 8.936294220D+02-2.511138359D+01 4.243465270D-01-2.472094288D-03 + 7.448765740D-06-8.757871090D-09 0.000000000D+00-5.723872690D+04 1.235675532D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21603.758 +-6.398852120D+05 1.065562581D+04-6.191158720D+01 2.216329551D-01-2.560872241D-04 + 1.588769150D-07-4.057049940D-11 0.000000000D+00-1.042450570D+05 3.716640910D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21603.758 + 7.906887740D+06-3.404182220D+04 6.230395080D+01-4.958207400D-03 8.141798120D-07 +-7.125864950D-11 2.569591694D-15 0.000000000D+00 1.481294198D+05-3.858305910D+02 +C4H10O3_M DiEthyleneGlycol (OHCH2CH2)2O HF298=-551.38+/-0.79. kcal Steele 2002 + 3 T 2/15 C 4.00H 10.00O 3.00 0.00 0.00 0 106.1204000 -551380.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28314.027 +-2.331571331D+03 2.261750751D+02-6.310774490D+00 2.350309876D-01-1.255495933D-03 + 3.569732780D-06-3.821605450D-09 0.000000000D+00-7.034104400D+04 5.019035890D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28314.027 +-6.320311820D+05 1.055791004D+04-5.942553340D+01 2.298114405D-01-2.706810292D-04 + 1.704561652D-07-4.404261520D-11 0.000000000D+00-1.190112365D+05 3.642979620D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28314.027 + 8.423527810D+06-3.563209920D+04 6.811584080D+01-5.668849010D-03 8.730348230D-07 +-6.933552410D-11 2.186955182D-15 0.000000000D+00 1.426167665D+05-4.128549780D+02 +C4H10O4_M Erythritol 1,2,3,4-C4(OH)4 HF298=-182.2 kcal RMG Green 2013 + 3 T 1/16 C 4.00H 10.00O 4.00 0.00 0.00 0 122.1198000 -762324.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22345.951 + 9.465349310D+02-1.591381525D+02 1.135925705D+01-1.356445044D-01 1.398061593D-03 +-4.787874470D-06 6.289912070D-09 0.000000000D+00-9.396928480D+04-9.549804690D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22345.951 +-5.802978840D+05 1.013077432D+04-6.800167860D+01 2.741940827D-01-3.363512290D-04 + 2.123293548D-07-5.405753620D-11 0.000000000D+00-1.406882801D+05 3.970378760D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22345.951 + 5.005875130D+06-2.537495807D+04 6.006251280D+01-2.248936551D-03 2.251446769D-07 +-5.773701290D-12-3.941657780D-16 0.000000000D+00 5.040035060D+04-3.548919410D+02 +C4H10S_M 1-Butanethiol C4H9SH HF298=-20.536+/-2. kcal Burcat B3G3 + 3 T02/13 C 4.00H 10.00S 1.00 0.00 0.00 0 90.1882000 -85922.624 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22073.138 +-7.398566630D+02 9.992940470D+01-1.968611534D+00 1.625827595D-01-1.029467265D-03 + 3.408835330D-06-4.158552320D-09 0.000000000D+00-1.323475291D+04 3.173480960D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22073.138 +-4.499680830D+05 7.967251570D+03-4.688997370D+01 1.810422105D-01-2.113839785D-04 + 1.341823691D-07-3.514042830D-11 0.000000000D+00-4.968497290D+04 2.904931881D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22073.138 + 8.262222750D+06-3.396330890D+04 5.975953890D+01-5.590903270D-03 9.407723880D-07 +-8.391922890D-11 3.079622946D-15 0.000000000D+00 1.911032662D+05-3.673497200D+02 +C4H10S_M DiethylSulfide S(C2H5)2 HF298=-19.517+/-2. kcal Burcat B3G3 + 3 T02/13 C 4.00H 10.00S 1.00 0.00 0.00 0 90.1882000 -81659.128 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21898.739 +-2.570634923D+03 2.105277776D+02-4.422579330D+00 2.002674336D-01-1.356143464D-03 + 4.692191060D-06-6.035342490D-09 0.000000000D+00-1.307752428D+04 3.982849860D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21898.739 +-4.317975730D+05 7.773652820D+03-4.613550330D+01 1.779907213D-01-2.069684467D-04 + 1.315799432D-07-3.459067350D-11 0.000000000D+00-4.813164710D+04 2.845202676D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21898.739 + 8.720793960D+06-3.575148850D+04 6.166913910D+01-6.461838300D-03 1.145173041D-06 +-1.081038064D-10 4.220868370D-15 0.000000000D+00 2.027354331D+05-3.834736240D+02 +C4H11O+_M Oxonium-Ethyl-Dimethyl (CH3)2O-C2H5+ HF298=497.984+/-8. kJ Burcat G3B3 + 2 T10/14 C 4.00H 11.00O 1.00E -1.00 0.00 0 75.1289914 497984.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21307.174 +-2.780875844D+05 6.254677160D+03-3.896796970D+01 1.570146339D-01-1.667978337D-04 + 9.854733920D-08-2.441546325D-11 0.000000000D+00 2.925394766D+04 2.410342972D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21307.174 + 9.933286500D+06-4.021173160D+04 6.723645290D+01-6.678239500D-03 1.186385867D-06 +-1.133631011D-10 4.504434460D-15 0.000000000D+00 2.998723584D+05-4.274779130D+02 +C4H11O+_M Oxonium-DiEthyl Proton (C2H5)2OH+ HF298=468.077+/-8 kJ Burcat G3B3 + 2 T11/14 C 4.00H 11.00O 1.00E -1.00 0.00 0 75.1289914 468077.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20916.679 +-1.986433146D+05 4.711981350D+03-3.032079723D+01 1.381978891D-01-1.468740084D-04 + 8.749443380D-08-2.186923471D-11 0.000000000D+00 3.281590460D+04 1.913408663D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20916.679 + 9.848739300D+06-3.917734010D+04 6.569983720D+01-6.209339800D-03 1.076099704D-06 +-1.002595938D-10 3.883623070D-15 0.000000000D+00 2.904303062D+05-4.166496820D+02 +C4H11P_M DiEthylPhosphine (C2H5)2PH HF298=-20.440+/-2. kcal Burcat G3B3 + 3 T 7/16 C 4.00H 11.00P 1.00 0.00 0.00 0 90.1039010 -85520.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22498.335 +-1.960808246D+03 3.152029596D+02-1.054958096D+01 2.587659678D-01-1.529746111D-03 + 4.973437210D-06-6.336405200D-09 0.000000000D+00-1.379726773D+04 6.116598780D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22498.335 +-3.610681870D+05 5.994285080D+03-3.356825350D+01 1.477891253D-01-1.626606329D-04 + 1.004791830D-07-2.605520632D-11 0.000000000D+00-4.095935320D+04 2.123568623D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22498.335 + 8.915771050D+06-3.685501000D+04 6.491273170D+01-6.408026140D-03 1.160131664D-06 +-1.127104299D-10 4.544286270D-15 0.000000000D+00 2.082566226D+05-4.068340960D+02 +C4H11P+_M DiEthylPhosphine+ (C2H5)2PH+ HF298=711.00+/-8 kJ Burcat G3B3 thermal + 2 T 7/16 C 4.00H 11.00P 1.00E -1.00 0.00 0 90.1033524 711000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23095.615 + 9.663082930D+04 6.319175240D+02-8.324602650D+00 9.002626880D-02-9.132011640D-05 + 5.459307180D-08-1.401282738D-11 0.000000000D+00 8.142297950D+04 6.861907530D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23095.615 + 9.282153620D+06-3.732717660D+04 6.516562650D+01-6.501462160D-03 1.181996224D-06 +-1.154816920D-10 4.686350990D-15 0.000000000D+00 3.076338694D+05-4.073912950D+02 +C4H11P-_M DiEthylPhosphine- (C2H5)2PH- HF298=95.064+/-8 kJ Burcat G3B3 thermal + 2 T 7/16 C 4.00H 11.00P 1.00E 1.00 0.00 0 90.1044496 95064.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27882.664 + 2.973073054D+04 7.351067660D+02-1.973887539D+00 7.072113690D-02-6.422470270D-05 + 3.634137250D-08-9.231663260D-12 0.000000000D+00 5.290026000D+03 4.231762760D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27882.664 + 8.998144550D+06-3.604429750D+04 6.490051270D+01-6.558263920D-03 1.217247455D-06 +-1.212602375D-10 5.010336390D-15 0.000000000D+00 2.255412042D+05-3.975260930D+02 +C4H12Si_M TetraMethylSilan Si(CH3)4 HF298=-52.423+/-2. kcal Burcat G3B3 + 3 T 1/16 C 4.00H 12.00SI 1.00 0.00 0.00 0 88.2235800 -219337.832 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25391.489 +-7.274327040D+03 7.878950580D+02-2.557380944D+01 4.692583790D-01-2.934342286D-03 + 9.908883340D-06-1.311131325D-08 0.000000000D+00-3.165734770D+04 1.183617092D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25391.489 +-2.836934130D+05 5.294295680D+03-3.533447840D+01 1.857959175D-01-2.362870199D-04 + 1.589251955D-07-4.313215160D-11 0.000000000D+00-5.342559510D+04 2.126575985D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25391.489 + 8.011375330D+06-3.247731200D+04 6.335953560D+01-4.582568430D-03 7.251780080D-07 +-6.015610420D-11 2.012762095D-15 0.000000000D+00 1.643971640D+05-3.886366080D+02 +C4H12Si+_M TetraMethylSilan cation HF298=706.536+/-8 kJ Burcat G3B3 therm elec + 2 T 2/16 C 4.00H 12.00SI 1.00E -1.00 0.00 0 88.2230314 706536.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27653.576 + 4.065340250D+05-2.963445092D+03 5.745894520D+00 8.935525550D-02-1.140213626D-04 + 7.818242670D-08-2.142206287D-11 0.000000000D+00 9.840258390D+04-1.911677188D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27653.576 + 8.614581960D+06-3.288764590D+04 6.352643340D+01-4.657404940D-03 7.489549260D-07 +-6.391496070D-11 2.235743949D-15 0.000000000D+00 2.795654323D+05-3.867172300D+02 +C4H12Si_M DiEthylSilan (C2H5)2SiH2 HF298=-25.335+/-2. kcal Burcat G3B3 + 3 T 2/16 C 4.00H 12.00SI 1.00 0.00 0.00 0 88.2235800 -106001.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24567.031 +-5.533279790D+01 8.599979020D+01-3.243715000D+00 1.914706776D-01-1.173877296D-03 + 3.897825530D-06-4.813601040D-09 0.000000000D+00-1.585558521D+04 3.363073420D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24567.031 +-4.544259730D+05 8.109143660D+03-4.891497250D+01 1.998300397D-01-2.338966168D-04 + 1.483323123D-07-3.881959510D-11 0.000000000D+00-5.298194050D+04 2.976648873D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24567.031 + 7.868689610D+06-3.447702580D+04 6.527834500D+01-5.215380960D-03 7.938597500D-07 +-6.480085650D-11 2.198658974D-15 0.000000000D+00 1.889501656D+05-4.021187780D+02 +C4H12Si+_M DiEthylSilan cation HF298=821.349+/-8. kcal Burcat G3B3 thermal electr + 2 T 2/16 C 4.00H 12.00SI 1.00E -1.00 0.00 0 88.2230314 821349.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26787.100 + 4.093649730D+05-2.254291113D+03 7.822680380D-01 8.840108090D-02-9.885364350D-05 + 6.267945290D-08-1.655421750D-11 0.000000000D+00 1.095970049D+05 1.424672470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26787.100 + 8.388064650D+06-3.454324840D+04 6.523711920D+01-5.204893890D-03 7.965015320D-07 +-6.580679500D-11 2.278435838D-15 0.000000000D+00 3.021263565D+05-3.987343560D+02 +C4H12Sn_M Stanumtetramethyl Sn(CH3)4 Allendorf & Melius JPC 109,(2005),4939. + 3 A 6/05 SN 1.00C 4.00H 12.00 0.00 0.00 0 178.8480800 -20501.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29840.215 + 1.871832992D+04-1.546108104D+03 4.832408560D+01-4.382585430D-01 2.690379945D-03 +-7.613144610D-06 8.666986760D-09 0.000000000D+00-1.310969623D+03-1.697777403D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29840.215 +-5.327360760D+04 1.596923617D+03-8.166177840D+00 9.565197100D-02-1.035139294D-04 + 6.760353660D-08-1.890677648D-11 0.000000000D+00-1.276988485D+04 7.642900020D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29840.215 + 9.336010050D+06-3.812304390D+04 6.892512180D+01-7.133019930D-03 1.335540505D-06 +-1.338932180D-10 5.558226200D-15 0.000000000D+00 2.234984770D+05-4.229128420D+02 +C4H12Sn_M Stanumdiethyldihydride (C2H5)2SnH2 Allendorf,Melius JPC 109,(2005),4939 + 3 A 6/05 SN 1.00C 4.00H 12.00 0.00 0.00 0 178.8480800 56484.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26919.764 +-6.439799670D+03 5.407103100D+02-1.288944289D+01 2.756938960D-01-1.439830778D-03 + 4.267029290D-06-4.982513220D-09 0.000000000D+00 1.908336774D+03 7.843920240D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26919.764 +-2.691631776D+05 4.709199800D+03-2.657288578D+01 1.440172285D-01-1.613044607D-04 + 1.013020675D-07-2.677666648D-11 0.000000000D+00-1.818131821D+04 1.783879492D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26919.764 + 7.506674460D+06-3.368470360D+04 6.642847070D+01-6.082943920D-03 1.028271902D-06 +-9.406345840D-11 3.613608550D-15 0.000000000D+00 2.027410038D+05-4.025112000D+02 +C4N8O6_M DDFP HF298=173.1 kcal Osmont Catoire C&F 151 (2007) 262 + 3 T 8/14 C 4.00N 8.00O 6.00 0.00 0.00 0 256.0931200 724250.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36003.335 +-1.590517642D+03-5.482605690D+01 1.125037713D+01-5.333968440D-02 8.495424700D-04 +-2.741802771D-06 3.403077360D-09 0.000000000D+00 8.275595960D+04-9.206150270D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36003.335 +-9.621763110D+04 2.527440086D+03-2.017248436D+01 1.743659432D-01-2.018143382D-04 + 1.182614288D-07-2.827149888D-11 0.000000000D+00 7.221081710D+04 1.382423466D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36003.335 +-6.795965430D+05-1.190176013D+04 6.110199200D+01-4.636935510D-03 1.028354510D-06 +-1.171672744D-10 5.386021470D-15 0.000000000D+00 1.358528262D+05-3.279308930D+02 +C5_M linear Singlet Struct=Gurvich,1991 HF0=253.63 kcal Martin Molec Phys 2009 + 3 T 4/09 C 5.00 0.00 0.00 0.00 0.00 0 60.0535000 1072112.252 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 +-1.884169762D+02-4.500790640D+01 5.542315370D+00-2.781284066D-02 5.160938170D-04 +-2.192755596D-06 3.128221851D-09 0.000000000D+00 1.270931402D+05-4.715588260D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 + 2.052038218D+04-1.030446636D+03 1.392008960D+01-1.187943487D-02 2.856321301D-05 +-2.544278605D-08 8.059325540D-12 0.000000000D+00 1.310564752D+05-4.749550410D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 + 4.155292300D+05-3.456301250D+03 1.609317726D+01-1.052123307D-03 2.364826022D-07 +-2.758235218D-11 1.298782367D-15 0.000000000D+00 1.453219986D+05-6.785618630D+01 +C5CL6_M CycloPerChloro-2,4-pentadiene HF298=-11.7+/-4.4 kJ REF=Lyubarskii et al + 3 T10/08 C 5.00CL 6.00 0.00 0.00 0.00 0 272.7697000 -11700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32176.857 + 3.721510550D+03-2.144224861D+02 5.883329120D+00 8.588918660D-02-2.182009823D-04 + 4.667190020D-07-4.846599410D-10 0.000000000D+00-4.509272950D+03 8.211471090D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32176.857 + 2.733234375D+04-5.675383230D+02 8.939202880D+00 6.112687840D-02-7.652598070D-05 + 4.781107560D-08-1.206020706D-11 0.000000000D+00-2.876710822D+03-1.379327618D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32176.857 +-7.086363330D+05-3.052201221D+03 3.320894600D+01-8.654797180D-04 1.885595534D-07 +-2.141056007D-11 9.854972610D-16 0.000000000D+00 4.251569280D+03-1.477314176D+02 +C5F6_M CycloPerFluoro-2,4-pentadiene HF298=-222.979 kJ Burcat G3B3 + 3 T10/08 C 5.00F 6.00 0.00 0.00 0.00 0 174.0439192 -932985.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26906.488 + 1.662543253D+03-5.552336720D+01 2.567412763D+00 7.146880050D-02-6.246484630D-05 +-9.703846970D-08 2.098312043D-10 0.000000000D+00-1.151905201D+05 1.442210571D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26906.488 +-8.245959200D+04 1.051325725D+03-1.956664323D+00 7.751763960D-02-8.546819700D-05 + 4.747612320D-08-1.070975092D-11 0.000000000D+00-1.206740788D+05 4.182796400D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26906.488 +-3.991765300D+05-5.550223150D+03 3.508257560D+01-1.624821222D-03 3.590075890D-07 +-4.126500690D-11 1.919285344D-15 0.000000000D+00-9.172897630D+04-1.713998782D+02 +C5H_M HF298=860.+/-20. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197 (1992) 53 + 3 T11/07 C 5.00H 1.00 0.00 0.00 0.00 0 61.0614400 860000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16071.444 + 5.171604300D+03-3.552842100D+02 1.211311289D+01-9.380140870D-02 7.745476450D-04 +-2.429430492D-06 2.839370257D-09 0.000000000D+00 1.026581047D+05-2.692320075D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16071.444 + 1.650060143D+05-2.816218043D+03 1.965846341D+01-1.302432288D-02 1.993701410D-05 +-1.315363491D-08 3.277506390D-12 0.000000000D+00 1.145987676D+05-8.357977390D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16071.444 + 1.434913383D+06-6.704107470D+03 2.036397385D+01-1.267919646D-03 2.403732302D-07 +-2.444985743D-11 1.030592739D-15 0.000000000D+00 1.400800975D+05-9.717156200D+01 +C5H2_M *HC=C=C=C=CH* biradical HF0=165. kcal REF=Bauer & Duff Los Alamos Rep 2556 + 3 T 3/10 C 5.00H 2.00 0.00 0.00 0.00 0 62.0693800 691298.841 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14674.442 + 3.436807150D+03-3.015121925D+02 1.405789488D+01-1.824410882D-01 1.521966695D-03 +-4.900043510D-06 5.871629540D-09 0.000000000D+00 8.227107040D+04-3.054653923D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14674.442 + 2.282944459D+05-3.904371110D+03 2.345668467D+01-1.743416160D-02 3.111620761D-05 +-2.373774784D-08 6.786976940D-12 0.000000000D+00 9.970498100D+04-1.093898051D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14674.442 + 1.626301168D+06-8.721208810D+03 2.534981703D+01-2.137712487D-03 4.404464110D-07 +-4.789205540D-11 2.131855577D-15 0.000000000D+00 1.304949256D+05-1.327439103D+02 +C5H2CL2O_M 3,4-dichloro-2,4-cyclopentadiene 1-one Janoschek J. Mol. Struct. 2003 + 3 T06/03 C 5.00H 2.00O 1.00CL 2.00 0.00 0 148.9741800 -12170.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20679.427 + 4.894893050D+03-3.053973192D+02 9.972406610D+00-4.053465920D-02 4.325999160D-04 +-1.221976510D-06 1.345328330D-09 0.000000000D+00-2.914184172D+03-1.474346725D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20679.427 +-8.942206890D+02 4.910508320D+02-4.612563960D+00 7.848012020D-02-9.590485280D-05 + 6.081899470D-08-1.571636737D-11 0.000000000D+00-5.642931580D+03 5.033298180D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20679.427 + 1.300057118D+06-9.706310710D+03 3.337364200D+01-1.690126921D-03 3.069466603D-07 +-2.993228353D-11 1.211660703D-15 0.000000000D+00 4.819593150D+04-1.731953904D+02 +C5H2CL3_M 1,3,4 trichloro-2,4 cyclopentadienyl radical Janoschek J. Mol. Struct. + 3 T 6/03 C 5.00H 2.00CL 3.00 0.00 0.00 0 168.4274800 152680.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22140.278 + 4.492557350D+03-2.591196754D+02 8.023879930D+00-5.414531780D-03 2.438132366D-04 +-7.288136340D-07 8.106760140D-10 0.000000000D+00 1.661049747D+04-6.464199830D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22140.278 +-5.735278540D+04 1.268086427D+03-8.033228260D+00 9.065262790D-02-1.147549266D-04 + 7.426288930D-08-1.939045242D-11 0.000000000D+00 1.018780200D+04 7.162283960D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22140.278 + 1.025800922D+06-8.394112130D+03 3.242990720D+01-1.320009509D-03 2.259571879D-07 +-2.068353598D-11 7.834028990D-16 0.000000000D+00 5.990392680D+04-1.626116422D+02 +C5H2CL3_M Radical ClHC=C=CCl-CCl=CH* HF298=109.96 kcal Burcat G3B3 calc + 3 T05/07 C 5.00H 2.00CL 3.00 0.00 0.00 0 168.4274800 460064.272 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.688 + 3.843084810D+02-5.266853710D+01 5.496859990D+00 2.535729047D-02 1.185721647D-04 +-3.569767480D-07 2.278945964D-10 0.000000000D+00 5.241762570D+04 8.149307690D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.688 + 1.442810336D+05-2.206943537D+03 1.501302385D+01 3.198244760D-02-4.054699260D-05 + 2.730612768D-08-7.564855350D-12 0.000000000D+00 6.280108010D+04-5.031623330D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.688 + 1.201154312D+06-8.819630460D+03 3.402214070D+01-2.828469696D-03 6.186011030D-07 +-6.989967350D-11 3.192538630D-15 0.000000000D+00 9.954165080D+04-1.662493598D+02 +C5H2N3O6_M 1,3,4-triNitro-2,4-CPD-1-yl HF298=155.034+/-8. kJ Pitz Proc Comb Inst + 3 T 7/14 C 5.00H 2.00N 3.00O 6.00 0.00 0 200.0860000 155034.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34478.787 + 7.853301900D+02-8.475939570D+01 6.425605410D+00 5.961817480D-02-7.684577100D-06 +-4.945148240D-08-2.831011415D-11 0.000000000D+00 1.473840128D+04-2.758449678D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34478.787 +-2.163313325D+05 3.498295380D+03-1.681190886D+01 1.363814069D-01-1.498921641D-04 + 8.451147620D-08-1.949114975D-11 0.000000000D+00-1.894034531D+03 1.226933345D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34478.787 + 1.875670413D+06-1.645468646D+04 5.703990620D+01-5.531423290D-03 1.173533326D-06 +-1.291514712D-10 5.776010250D-15 0.000000000D+00 1.020384221D+05-3.166446190D+02 +C5H3_M CycloPentatriene-yl NONSYM HF298=171.806+/-2 kcal REF=Burcat G3B3 + 3 T 9/10 C 5.00H 3.00 0.00 0.00 0.00 0 63.0773200 718836.304 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.436 +-1.450332258D+03 8.564018490D+01 2.447201481D+00 3.568063150D-03 1.150591681D-04 +-2.673280651D-07 2.568047539D-10 0.000000000D+00 8.447002390D+04 1.643482681D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.436 +-6.008169860D+04 1.680215032D+03-1.389303663D+01 8.639381180D-02-1.102720149D-04 + 7.310210670D-08-1.956758967D-11 0.000000000D+00 7.782223500D+04 9.739478540D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.436 + 2.113426651D+06-1.086409008D+04 2.742280596D+01-1.506172256D-03 2.361802073D-07 +-1.937915806D-11 6.393028460D-16 0.000000000D+00 1.468135433D+05-1.473348374D+02 +C5H3+_M CycloPentatriene-yl NONSYM cation HF298=1523.7+/-8 kJ + 2 T 1/12 C 5.00H 3.00E -1.00 0.00 0.00 0 63.0767714 1523700.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13831.815 + 2.840500091D+05-2.379866295D+03 5.291325800D+00 3.876608020D-02-4.680019300D-05 + 2.984723670D-08-7.725551770D-12 0.000000000D+00 1.948276705D+05-1.273767285D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13831.815 + 2.442080624D+06-1.181695913D+04 2.823063668D+01-1.867290016D-03 3.236191430D-07 +-3.017635162D-11 1.170670309D-15 0.000000000D+00 2.497682746D+05-1.544559750D+02 +C5H3CL3_M Cyclo-1,2,4-Chloro-2,4-pentadiene HF298=14.702 kcal Burcat G3B3 calc + 3 T 6/07 C 5.00H 3.00CL 3.00 0.00 0.00 0 169.4354200 61513.168 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22220.999 + 3.162126928D+03-2.067731374D+02 7.772436890D+00-5.824962390D-03 2.546044094D-04 +-8.530735070D-07 1.174484258D-09 0.000000000D+00 5.423045520D+03-4.507278310D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22220.999 +-1.215855388D+05 2.601013148D+03-1.756508776D+01 1.187733214D-01-1.501559744D-04 + 9.800440240D-08-2.587812393D-11 0.000000000D+00-6.725943340D+03 1.233380423D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22220.999 + 1.829633071D+06-1.188154534D+04 3.729645720D+01-1.880280249D-03 3.220436670D-07 +-2.945653167D-11 1.113594457D-15 0.000000000D+00 6.990577880D+04-1.975162974D+02 +C5H3CL3O_M 1-hydroxy-1,2,4 trichloropentadiene Janoschek J.Mol.Struct. 661/2 2003 + 3 T06/03 C 5.00H 3.00O 1.00CL 3.00 0.00 0 185.4348200 -104720.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25013.899 +-1.846806888D+03 8.755028750D+01 2.151474693D+00 2.505682074D-02 3.762001480D-04 +-1.786517442D-06 2.738810375D-09 0.000000000D+00-1.591799676D+04 2.144844988D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25013.899 +-1.829806402D+04 6.265926310D+02-5.422466950D+00 1.001156622D-01-1.311759810D-04 + 8.759419010D-08-2.344264830D-11 0.000000000D+00-1.806251641D+04 5.531019190D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25013.899 + 1.709039638D+06-1.076842308D+04 3.837734690D+01-1.183369393D-03 1.509168394D-07 +-8.565480300D-12 1.049848180D-16 0.000000000D+00 4.266500880D+04-1.988037376D+02 +C5H3N_M CyanoVinyl Acetylene HCC-CH=CHCN HF298=422.613 kJ Burcat G3B3 calc + 3 A01/05 C 5.00H 3.00N 1.00 0.00 0.00 0 77.0840600 422613.288 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18379.533 + 6.327507050D+03-4.343616080D+02 1.448032727D+01-1.066716212D-01 8.107196660D-04 +-2.403519285D-06 2.783532101D-09 0.000000000D+00 5.003216470D+04-3.406583470D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18379.533 + 5.489892060D+04-5.651004470D+02 3.384732350D+00 4.319665310D-02-5.106376330D-05 + 3.417479510D-08-9.509486410D-12 0.000000000D+00 5.169123730D+04 6.554309860D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18379.533 + 3.174014340D+06-1.406186686D+04 3.243438020D+01-2.222039336D-03 3.820841950D-07 +-3.518619750D-11 1.342747685D-15 0.000000000D+00 1.312041242D+05-1.773293688D+02 +C5H4_M 1,3 Pentadiyne HCC-CC-CH3 Burcat G3B3 calc HF298=98.431 kcal + 3 A 1/05 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 411835.304 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17221.176 + 3.533676890D+03-2.132018561D+02 8.033424250D+00-2.671541317D-02 2.778947653D-04 +-7.079074910D-07 6.414474100D-10 0.000000000D+00 4.819176680D+04-1.082683132D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17221.176 + 2.425426603D+04-2.144595513D+02 2.449079166D+00 3.805198500D-02-3.986458750D-05 + 2.547778722D-08-7.033164700D-12 0.000000000D+00 4.871906140D+04 1.071892567D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17221.176 + 4.149705470D+06-1.716521184D+04 3.430642550D+01-2.861076924D-03 5.074662870D-07 +-4.832541320D-11 1.911065091D-15 0.000000000D+00 1.500525075D+05-1.967548828D+02 +C5H4_M 1,4 Pentadiyne HCC-CH2-CCH Burcat G3B3 calc HF298=108.022 kcal + 3 A 1/05 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 451964.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.220 +-4.897478810D+02 2.069997749D+01 3.730302400D+00-3.562906980D-03 2.670151528D-04 +-9.096767680D-07 1.097791369D-09 0.000000000D+00 5.221219770D+04 1.061031418D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.220 + 8.924367120D+04-1.168102393D+03 6.366308660D+00 3.492976860D-02-4.258373940D-05 + 3.043165772D-08-8.944078230D-12 0.000000000D+00 5.818284700D+04-1.174924656D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17191.220 + 3.940830410D+06-1.593839350D+04 3.306892230D+01-2.290054607D-03 3.703726900D-07 +-3.173066510D-11 1.112015426D-15 0.000000000D+00 1.474800597D+05-1.853879322D+02 +C5H4_M Pentane Tetraene H2C=C=C=C=CH2 Burcat G3B3 calc HF298=106.23 kcal + 3 A 1/05 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 444466.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.550 + 2.582736821D+03-1.422877024D+02 5.967614290D+00 2.558714324D-03 5.493264800D-05 + 5.714360630D-08-2.942372677D-10 0.000000000D+00 5.192483970D+04-3.010917277D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.550 + 4.926838780D+04-3.212426460D+02 1.074363788D+00 4.593984030D-02-5.359785440D-05 + 3.605751320D-08-1.013252621D-11 0.000000000D+00 5.349712210D+04 1.604084527D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16967.550 + 3.836202550D+06-1.631003855D+04 3.379819420D+01-2.683534305D-03 4.711397980D-07 +-4.433093180D-11 1.729875822D-15 0.000000000D+00 1.482942141D+05-1.930134341D+02 +C5H4_M 1,2 Pentadiene-4-yne H2C=C=C-CCH Burcat G3B3 calc HF298=103.57 kcal + 3 A 2/05 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 433353.616 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16628.484 +-2.279223761D+03 1.470056673D+02 1.560872648D-01 4.762183050D-02-1.146897714D-04 + 3.359891810D-07-3.621925890D-10 0.000000000D+00 4.964027970D+04 2.453136085D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16628.484 + 7.917087670D+04-6.413911950D+02 1.216487759D+00 5.054018240D-02-6.395015730D-05 + 4.517339250D-08-1.306591998D-11 0.000000000D+00 5.391293640D+04 1.502655988D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16628.484 + 3.434510050D+06-1.532179945D+04 3.343592920D+01-2.622537549D-03 4.687424110D-07 +-4.485886740D-11 1.778989765D-15 0.000000000D+00 1.402569183D+05-1.877810999D+02 +C5H4_M 1,2,4-cyclopentatriene. HF298=131.129+/-2. kcal REF=Burcat G3B3 + 3 T09/10 C 5.00H 4.00 0.00 0.00 0.00 0 64.0852600 548643.736 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13633.369 + 3.911940720D+02-9.304958420D+00 3.882964540D+00 3.064128666D-03-1.607425850D-05 + 4.628276970D-07-8.900160160D-10 0.000000000D+00 6.439298470D+04 8.875463520D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13633.369 +-1.507460782D+05 3.526533740D+03-2.743688063D+01 1.268164943D-01-1.629064743D-04 + 1.083753224D-07-2.906727649D-11 0.000000000D+00 4.917045730D+04 1.693949187D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13633.369 + 2.740770904D+06-1.382077349D+04 3.185033620D+01-1.880670175D-03 2.897273486D-07 +-2.315128720D-11 7.333631520D-16 0.000000000D+00 1.438415754D+05-1.800833294D+02 +C5H4N_M 1,3-pentadiene-4cyano-1-yl Radical *CH=CH-CH=CH-CN G3B3 HF298=120.206 kcal + 3 A 4/05 C 5.00H 4.00N 1.00 0.00 0.00 0 78.0920000 502941.904 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19160.396 + 3.643701690D+03-2.364213035D+02 8.701817120D+00-2.142839574D-02 2.516550313D-04 +-6.997355670D-07 8.432820120D-10 0.000000000D+00 5.897775550D+04-9.507791700D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19160.396 +-3.544935340D+04 1.154734196D+03-7.975315470D+00 7.813851020D-02-9.728240680D-05 + 6.535736590D-08-1.793402414D-11 0.000000000D+00 5.343517570D+04 7.068967000D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19160.396 + 3.372303630D+06-1.536249052D+04 3.520524780D+01-2.066995608D-03 2.979904124D-07 +-2.341258577D-11 7.716700020D-16 0.000000000D+00 1.480935009D+05-1.936792408D+02 +C5H4N_M m-Pyridyl Radical HF298=96.855 kcal Burcat G3B3 calc QCISD/SCF=QC + 3 A 2/05 C 5.00H 4.00N 1.00 0.00 0.00 0 78.0920000 405241.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13634.201 + 9.763859540D+01-3.646424610D+01 6.004422890D+00-4.234911010D-02 3.691185510D-04 +-9.984497390D-07 1.228071059D-09 0.000000000D+00 4.718269730D+04 3.468110900D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13634.201 +-2.344890322D+05 4.858150610D+03-3.549923960D+01 1.476889693D-01-1.812578286D-04 + 1.160466424D-07-3.022691849D-11 0.000000000D+00 2.567891478D+04 2.154396681D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13634.201 + 2.798127533D+06-1.571141507D+04 3.644623270D+01-2.565527863D-03 4.481652550D-07 +-4.192077690D-11 1.624863173D-15 0.000000000D+00 1.363906010D+05-2.100547532D+02 +C4H3N2O2-COOH_M OROTIC acid HF298=-128.8 kcal NIST 94 + 3 T 5/13 C 5.00H 4.00N 2.00O 4.00 0.00 0 156.0963400 -538899.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25627.068 + 9.362416820D+03-5.386055120D+02 1.473924209D+01-6.221374470D-02 4.436671110D-04 +-5.433404900D-07-3.506637200D-10 0.000000000D+00-6.604335190D+04-3.296850290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25627.068 +-1.306045905D+05 2.773699158D+03-2.049962285D+01 1.421320610D-01-1.652951410D-04 + 9.964891720D-08-2.445718436D-11 0.000000000D+00-7.998614510D+04 1.380150858D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25627.068 + 3.276654430D+06-1.882025902D+04 5.211579120D+01-2.788878961D-03 4.201996020D-07 +-3.235357920D-11 9.710266400D-16 0.000000000D+00 3.722218820D+04-2.943089314D+02 +C5H4N4_M Purine HF298=65.074+/-2. kcal Burcat G3B3 + 3 T 7/14 C 5.00H 4.00N 4.00 0.00 0.00 0 120.1122200 272269.616 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17466.339 + 7.236083280D+02-9.940254890D+00 3.343719650D+00 1.015479715D-02 5.067593270D-05 + 2.745895179D-07-7.591142830D-10 0.000000000D+00 3.071732777D+04 1.351523950D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17466.339 +-2.840476742D+05 5.587853770D+03-4.063862200D+01 1.780262237D-01-2.109571493D-04 + 1.297324231D-07-3.252158700D-11 0.000000000D+00 5.782750980D+03 2.427309980D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17466.339 + 2.716539586D+06-1.788847486D+04 4.655772390D+01-2.904802225D-03 5.104432670D-07 +-4.822939440D-11 1.894329899D-15 0.000000000D+00 1.296725077D+05-2.712494789D+02 +C5H4O_M Cyclopentadiene-1-one HF298=13.2 kcal Wang & Brezinsky JPC A 102,(1998) + 3 T 3/10 C 5.00H 4.00O 1.00 0.00 0.00 0 80.0846600 55228.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14917.989 + 2.994634121D+03-1.746339797D+02 7.671923670D+00-3.686728660D-02 2.324164252D-04 +-1.865608681D-07-2.820019035D-10 0.000000000D+00 5.445184550D+03-6.546033750D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14917.989 + 2.807859217D+04 4.279814870D+02-7.566947250D+00 7.217712810D-02-8.093181130D-05 + 5.010869160D-08-1.301147985D-11 0.000000000D+00 3.968354330D+03 6.124033430D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14917.989 + 3.572871740D+06-1.753451451D+04 3.777539370D+01-3.094348779D-03 5.654567990D-07 +-5.547689970D-11 2.259123651D-15 0.000000000D+00 1.066596099D+05-2.201727628D+02 +C5H4O2_M Ketene Propylene aldehyde O=CH-CH=CH-CH=C=O Burcat G3B3 HF298=-25.295 + 3 A 4/05 C 5.00H 4.00O 2.00 0.00 0.00 0 96.0840600 -105834.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20079.854 +-6.110160330D-01 2.216186148D+01 2.771172264D+00 4.238695630D-02-7.172711810D-05 + 1.642065466D-07-1.510126424D-10 0.000000000D+00-1.518503304D+04 1.719566953D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20079.854 +-1.618352509D+05 2.863317145D+03-1.579462582D+01 9.381121470D-02-1.037631658D-04 + 6.245518860D-08-1.570716746D-11 0.000000000D+00-2.824540371D+04 1.183190874D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20079.854 + 3.599323460D+06-1.788642546D+04 4.076934970D+01-3.348243680D-03 6.297841490D-07 +-6.351672520D-11 2.654460520D-15 0.000000000D+00 8.855571470D+04-2.294050802D+02 +C5H4O2_M Furfural HF298=-38.013+/-2. kcal Burcat G3B3 + 3 T 8/15 C 5.00H 4.00O 2.00 0.00 0.00 0 96.0840600 -159046.392 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17386.284 + 2.356982524D+03-8.737586180D+01 3.300253190D+00 5.829769770D-02-4.474190690D-04 + 2.016686188D-06-2.951977272D-09 0.000000000D+00-2.084661062D+04 1.095832605D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17386.284 +-2.088007563D+05 4.613060920D+03-3.387623600D+01 1.548112813D-01-1.949996561D-04 + 1.272331692D-07-3.361498110D-11 0.000000000D+00-4.140589140D+04 2.083139680D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17386.284 + 2.378208811D+06-1.441754381D+04 3.764634370D+01-1.905300905D-03 2.778760032D-07 +-2.252279832D-11 7.765368130D-16 0.000000000D+00 5.947385060D+04-2.103911686D+02 +C5H4O2_M Pyran-2-one HF298=-49.137+/-2. kcal Burcat G3B3 + 3 T 3/16 C 5.00H 4.00O 2.00 0.00 0.00 0 96.0840600 -205589.208 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16141.968 + 3.635553910D+03-2.487987513D+02 1.037586184D+01-8.027478260D-02 6.125745220D-04 +-1.627538281D-06 1.810368202D-09 0.000000000D+00-2.586169614D+04-1.522842955D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16141.968 +-1.197875096D+05 2.964864647D+03-2.427922744D+01 1.272333907D-01-1.550628382D-04 + 9.924645950D-08-2.592510886D-11 0.000000000D+00-3.925112380D+04 1.528916311D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16141.968 + 2.991727222D+06-1.658486027D+04 3.994419050D+01-2.729564982D-03 4.796810960D-07 +-4.518605590D-11 1.765349495D-15 0.000000000D+00 6.745319640D+04-2.299347981D+02 +C5H4O2_M Pyran-4-one HF298=-40.09+/-2. kcal Burcat G3B3 + 3 T 3/16 C 5.00H 4.00O 2.00 0.00 0.00 0 96.0840600 -167736.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16168.198 + 3.084530677D+03-2.344871354D+02 1.061479118D+01-9.032937500D-02 7.296374030D-04 +-2.174398852D-06 2.696917396D-09 0.000000000D+00-2.138226845D+04-1.626260183D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16168.198 +-1.508289488D+05 3.400170950D+03-2.627095345D+01 1.308048248D-01-1.580413293D-04 + 1.002547244D-07-2.597515915D-11 0.000000000D+00-3.682339600D+04 1.639693003D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16168.198 + 2.998750406D+06-1.665078765D+04 3.997453000D+01-2.739057489D-03 4.816590540D-07 +-4.542199450D-11 1.777137117D-15 0.000000000D+00 7.239840930D+04-2.308929203D+02 +C5H5_M 1-Pentyne-3-ene-5yl HCC-CH=CH-CH2* trans Burcat G3B3 calc HF298=92.0 kcal + 3 A 1/05 C 5.00H 5.00 0.00 0.00 0.00 0 65.0932000 384928.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17129.561 + 3.037076161D+03-2.121081814D+02 9.821259010D+00-8.688393000D-02 8.254045330D-04 +-2.709074430D-06 3.413356560D-09 0.000000000D+00 4.491530400D+04-1.280880751D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17129.561 + 1.642388036D+04 1.441282955D+02-3.189870960D+00 6.622536470D-02-8.395217830D-05 + 5.778153750D-08-1.611890576D-11 0.000000000D+00 4.417251950D+04 3.963558870D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17129.561 + 4.252420750D+06-1.742138494D+04 3.609501910D+01-2.354253683D-03 3.628867840D-07 +-2.911995534D-11 9.313802500D-16 0.000000000D+00 1.478753774D+05-2.055199870D+02 +C5H5+_M 1-pentayne-3ene 5-yl trans cation HF298=1149.+/-8. kJ Burcat G3B3 + 2 T01/12 C 5.00H 5.00E -1.00 0.00 0.00 0 65.0926514 1149000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16969.731 + 2.048491466D+05-1.313823902D+03 1.660527455D+00 5.019536290D-02-5.539456960D-05 + 3.444857050D-08-8.925101240D-12 0.000000000D+00 1.440642862D+05 1.101496925D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16969.731 + 4.670087710D+06-1.940907069D+04 3.816171140D+01-3.018924803D-03 5.179381170D-07 +-4.775701570D-11 1.830497339D-15 0.000000000D+00 2.518342141D+05-2.224638276D+02 +C5H5_M cyclopentadienyl HF298=63.090+/-2. kcal Burcat G3B3 + 3 T05/10 C 5.00H 5.00 0.00 0.00 0.00 0 65.0932000 263968.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15155.057 + 2.469414412D+03-1.770294252D+02 9.648148570D+00-5.742708620D-02 3.110841608D-04 +-4.478367200D-07 2.306514714D-10 0.000000000D+00 3.047671394D+04-1.259408184D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15155.057 +-1.417945552D+05 3.783875110D+03-3.091627968D+01 1.430974493D-01-1.865638595D-04 + 1.260891868D-07-3.427898080D-11 0.000000000D+00 1.398610632D+04 1.887539123D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15155.057 + 3.530561010D+06-1.670541520D+04 3.610987060D+01-2.160912582D-03 3.186170450D-07 +-2.379665561D-11 6.725635790D-16 0.000000000D+00 1.271746521D+05-2.076145721D+02 +C5H5+_M 2,4-cyclopentadienyl cation HF298=1110.8+/-8. kJ Burcat G3B3 + 2 T01/12 C 5.00H 5.00E -1.00 0.00 0.00 0 65.0926514 1110800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14259.824 + 3.588193530D+05-2.097516657D+03-2.415630921D+00 6.949844650D-02-8.479085670D-05 + 5.453065560D-08-1.418480159D-11 0.000000000D+00 1.450313486D+05 2.480796145D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14259.824 + 4.088841210D+06-1.829105016D+04 3.743233110D+01-2.754234074D-03 4.635042360D-07 +-4.184437030D-11 1.567670243D-15 0.000000000D+00 2.392884460D+05-2.205107900D+02 +C5H5-_M 2,4- CyPrntadienyl anion HF298=82.279+/-8 kJ Burcat G3B3 + 2 T 4/14 C 5.00H 5.00E 1.00 0.00 0.00 0 65.0937486 82279.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13163.808 + 4.818327630D+05-3.997608840D+03 6.317879180D+00 5.012321310D-02-6.120904040D-05 + 3.994749310D-08-1.058560480D-11 0.000000000D+00 3.064400706D+04-2.665849996D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13163.808 + 3.872381270D+06-1.814190904D+04 3.793710720D+01-3.095075607D-03 5.574901490D-07 +-5.400479560D-11 2.174765651D-15 0.000000000D+00 1.140238113D+05-2.245035041D+02 +C5H5N_M 1-Cyano-1,3-Butadiene CH2=CH-CH=CH-CN HF298=57.108 kcal Burcat G3B3 calc + 3 A 2/05 C 5.00H 5.00N 1.00 0.00 0.00 0 79.0999400 238944.056 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19245.910 + 3.655424090D+03-2.391292540D+02 8.873918670D+00-2.420840305D-02 2.622391168D-04 +-6.986981230D-07 8.368357480D-10 0.000000000D+00 2.722168254D+04-1.071523456D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19245.910 +-8.499428320D+04 2.061881771D+03-1.421734736D+01 9.651220360D-02-1.171921338D-04 + 7.731496790D-08-2.099078002D-11 0.000000000D+00 1.754710073D+04 1.037448211D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19245.910 + 3.932386020D+06-1.846197711D+04 4.039873410D+01-2.893030802D-03 4.677612650D-07 +-4.164906130D-11 1.573308390D-15 0.000000000D+00 1.343455299D+05-2.309321352D+02 +C5H5N_M Cyclo Pyridine HF298=33.480+/-2. kcal REF=Burcat G3B3 + 3 T 5/10 C 5.00H 5.00N 1.00 0.00 0.00 0 79.0999400 140080.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13931.491 +-1.083162665D+03 4.868375030D+01 3.634623980D+00-1.069801645D-02 1.608325045D-04 +-3.307511160D-07 4.637137910D-10 0.000000000D+00 1.498549837D+04 1.155154187D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13931.491 +-2.534187499D+05 5.460974310D+03-4.117091020D+01 1.691235213D-01-2.105387116D-04 + 1.371355152D-07-3.633676820D-11 0.000000000D+00-8.752364720D+03 2.432681790D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13931.491 + 3.331982500D+06-1.847468740D+04 4.124815200D+01-3.209616710D-03 5.778346480D-07 +-5.568626770D-11 2.223241230D-15 0.000000000D+00 1.205800569D+05-2.447849766D+02 +C5H5NO2_M 1-Nitrocyclo-2,4-Pentadiene HF298=30.281+/-2. kcal Burcat G3B3 + 3 T 4/13 C 5.00H 5.00N 1.00O 2.00 0.00 0 111.0987400 126695.704 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19232.734 + 2.373757823D+03-1.828659617D+02 9.806477800D+00-4.765961440D-02 3.269698690D-04 +-5.391770210D-07 3.804694550D-10 0.000000000D+00 1.348780463D+04-1.117364594D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19232.734 +-2.162882807D+05 5.005050440D+03-3.849594470D+01 1.770127134D-01-2.203498751D-04 + 1.429129576D-07-3.765815840D-11 0.000000000D+00-8.712251690D+03 2.323144983D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19232.734 + 3.681745820D+06-2.031161948D+04 4.809331270D+01-3.897713380D-03 7.109017600D-07 +-6.893250080D-11 2.760036955D-15 0.000000000D+00 1.284594619D+05-2.805651157D+02 +C4H2O2N-CH3_M N-MethylMaleimide HF298=-256.0+/-1.5 kJ Roux et al JOC 62,1997, + 3 T 5/13 C 5.00H 5.00N 1.00O 2.00 0.00 0 111.0987400 -256000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.753 +-1.916734082D+02 9.994601610D+01-2.673177629D+00 1.515201905D-01-9.408644320D-04 + 3.385413700D-06-4.592940700D-09 0.000000000D+00-3.352968090D+04 3.244864020D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.753 +-2.357805534D+05 4.337716770D+03-2.646936227D+01 1.301990145D-01-1.449119721D-04 + 8.650823910D-08-2.141984344D-11 0.000000000D+00-5.307057420D+04 1.720860302D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.753 + 4.293704480D+06-2.173654571D+04 4.869052400D+01-3.888345890D-03 7.167207580D-07 +-7.096190870D-11 2.916329338D-15 0.000000000D+00 9.227467970D+04-2.861325332D+02 +C4H4N-COOH_M Pyrrole-2-carboxylic acid HF298=-68.859+/-2. kcal Burcat G3B3 + 3 T 5/13 C 5.00H 5.00N 1.00O 2.00 0.00 0 111.0987400 -288106.056 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19954.046 + 8.676602840D+03-5.553427290D+02 1.657750950D+01-1.084847552D-01 6.293517690D-04 +-1.111256932D-06 5.528706920D-10 0.000000000D+00-3.520713710D+04-4.098371670D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19954.046 +-1.212911390D+05 3.238467110D+03-2.737412196D+01 1.520638204D-01-1.913808832D-04 + 1.248150586D-07-3.288502400D-11 0.000000000D+00-5.064674960D+04 1.704734762D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19954.046 + 3.928869860D+06-1.934191417D+04 4.605986030D+01-2.629135566D-03 3.613498920D-07 +-2.348615470D-11 4.818489800D-16 0.000000000D+00 7.401411240D+04-2.651324918D+02 +C5H5N5_M Adenine (nucleobase) HF298=-225.7+/-3.5 kJ Dorofeeva et al JCED 54,2009 + 3 T07/12 C 5.00H 5.00N 5.00 0.00 0.00 0 135.1269000 225700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21647.526 + 1.210955315D+03 1.304013699D+01 8.261452840D-01 6.431934830D-02-2.364118983D-04 + 1.243117214D-06-2.166632039D-09 0.000000000D+00 2.460436947D+04 2.222685432D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21647.526 +-2.610902407D+05 4.969671480D+03-3.573978520D+01 1.783050038D-01-2.103863863D-04 + 1.289991559D-07-3.219669430D-11 0.000000000D+00 2.304172549D+03 2.162687166D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21647.526 + 3.559311730D+06-2.060041694D+04 5.311887920D+01-2.791507146D-03 4.388470200D-07 +-3.647353530D-11 1.234593718D-15 0.000000000D+00 1.399903227D+05-3.105587906D+02 +C5H5N5O_M Guanine (nucleobase) HF298=16.0+/-5 kJ Dorofeeva & Voght JCED 54,2009 + 3 T07/12 C 5.00H 5.00N 5.00O 1.00 0.00 0 151.1263000 16000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24160.362 + 2.646064625D+03-1.408636377D+02 5.855807470D+00-2.717738556D-03 2.997810002D-04 +-6.052931540D-07 2.577592336D-10 0.000000000D+00-4.716827440D+02 3.194822700D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24160.362 +-1.933308985D+05 3.765317580D+03-2.819340364D+01 1.665975608D-01-1.945650299D-04 + 1.181679341D-07-2.922718981D-11 0.000000000D+00-1.767698033D+04 1.748889690D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24160.362 + 3.709156250D+06-2.124859745D+04 5.628193220D+01-2.785181221D-03 4.279552860D-07 +-3.452963040D-11 1.122850990D-15 0.000000000D+00 1.179388372D+05-3.277286570D+02 +C5H4OH_M Cyclo-2,4-pentadiene-1-hydroxy-1-yl HF298=16.022+/-2. kcal Burcat G3B3 + 3 T 5/10 C 5.00H 5.00O 1.00 0.00 0.00 0 81.0926000 67036.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.028 +-3.037195433D+02 9.133274210D-01 4.986927850D+00-3.498702800D-02 4.027680300D-04 +-1.038278737D-06 1.131575166D-09 0.000000000D+00 6.098353370D+03 8.376071200D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.028 +-1.349707388D+04 1.590653522D+03-1.974964133D+01 1.289908346D-01-1.744507969D-04 + 1.211175560D-07-3.360466530D-11 0.000000000D+00 4.272582930D+02 1.233452018D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.028 + 3.057722055D+06-1.562069222D+04 3.827808520D+01-2.137987689D-03 3.285722820D-07 +-2.607033324D-11 8.141718990D-16 0.000000000D+00 9.523194740D+04-2.174528921D+02 +C5H5O_M 1-oxy-cyclopenta-1,3-diene. HF298=9.247+/-2 kcal REF=Burcat G3B3 + 3 T09/10 C 5.00H 5.00O 1.00 0.00 0.00 0 81.0926000 38689.448 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15515.783 + 3.021261391D+03-1.932868059D+02 8.529448420D+00-5.174838620D-02 3.879972250D-04 +-8.859829010D-07 8.989787240D-10 0.000000000D+00 3.428520860D+03-8.208697960D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15515.783 +-1.851108004D+05 4.131824370D+03-3.168106070D+01 1.459625969D-01-1.821449816D-04 + 1.191082388D-07-3.163545130D-11 0.000000000D+00-1.516216688D+04 1.936658961D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15515.783 + 3.591584800D+06-1.825306528D+04 4.063622940D+01-2.863767779D-03 4.877427910D-07 +-4.433238710D-11 1.664348580D-15 0.000000000D+00 1.079229054D+05-2.370625407D+02 +C5H5O_M 1-oxy-cyclopenta-1,4-diene. HF298=17.383+/-2 kcal REF=Burcat G3B3 + 3 T09/10 C 5.00H 5.00O 1.00 0.00 0.00 0 81.0926000 72730.472 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15524.921 + 1.977546536D+02 1.291957135D+01 2.942662178D+00 1.734825429D-02-4.274819540D-05 + 4.559674100D-07-7.672531250D-10 0.000000000D+00 6.866699560D+03 1.422998237D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15524.921 +-1.716543798D+05 3.898381610D+03-3.014604133D+01 1.415062850D-01-1.758292413D-04 + 1.147786114D-07-3.047640018D-11 0.000000000D+00-1.000018742D+04 1.852687342D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15524.921 + 3.603931690D+06-1.833832105D+04 4.076556270D+01-2.931570914D-03 5.050760310D-07 +-4.650959670D-11 1.771739772D-15 0.000000000D+00 1.125209629D+05-2.379939881D+02 +C5H5O_M Cyclo-2,4-pentadiene-1-oxy HF298=51.875+/-2. kcal Burcat G3B3 + 3 T 3/10 C 5.00H 5.00O 1.00 0.00 0.00 0 81.0926000 217045.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15540.896 + 6.319154260D+02 1.993706492D+01 1.509859677D+00 5.473781790D-02-3.921333160D-04 + 1.796341170D-06-2.579698282D-09 0.000000000D+00 2.424077119D+04 1.857409123D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15540.896 +-1.425555983D+05 3.894242730D+03-3.304114170D+01 1.569228864D-01-2.039993572D-04 + 1.374696816D-07-3.734781530D-11 0.000000000D+00 7.863179150D+03 1.984249705D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15540.896 + 3.242874640D+06-1.712193062D+04 3.976539610D+01-2.501770715D-03 4.046468450D-07 +-3.446818940D-11 1.193058918D-15 0.000000000D+00 1.221005503D+05-2.301081138D+02 +C5H5O2_M 2-Penten-1,5 dialdehyde-1-yl radical HF298=-7.420+/-2 kcal Burcat G3B3 + 3 T09/10 C 5.00H 5.00O 2.00 0.00 0.00 0 97.0920000 -31045.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22612.795 +-2.054051147D+02-1.118318815D+02 9.934226870D+00-3.221301990D-02 3.698242580D-04 +-1.275653506D-06 1.840513643D-09 0.000000000D+00-6.228451960D+03-9.376240880D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22612.795 +-2.489580324D+05 4.522177060D+03-2.512404508D+01 1.195984161D-01-1.333654845D-04 + 8.054374770D-08-2.025674001D-11 0.000000000D+00-2.713078977D+04 1.732635369D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22612.795 + 4.142317530D+06-2.030420598D+04 4.470722930D+01-3.398483460D-03 5.733199910D-07 +-5.315094540D-11 2.086767855D-15 0.000000000D+00 1.118734308D+05-2.539161391D+02 +C5H5O2_M 2-Penten-1,5 dialdehyde-4-yl radical HF298=-20.111+/-2 kcal Burcat G3B3 + 3 T10/10 C 5.00H 5.00O 2.00 0.00 0.00 0 97.0920000 -84144.424 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21254.839 +-1.367928818D+03 9.926464870D+01 5.983243990D-01 9.415232010D-02-4.760022180D-04 + 1.483390776D-06-1.687279721D-09 0.000000000D+00-1.298462381D+04 2.495093775D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21254.839 +-3.069203185D+05 5.490419590D+03-3.200596220D+01 1.396342553D-01-1.608055111D-04 + 9.883158430D-08-2.506731715D-11 0.000000000D+00-3.785829950D+04 2.084621172D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21254.839 + 3.814077180D+06-1.947651096D+04 4.412988380D+01-3.176293750D-03 5.252575070D-07 +-4.770074320D-11 1.835473765D-15 0.000000000D+00 9.992664070D+04-2.515344684D+02 +C5H6_M 1-2,4-Pentatriene CH2=C=CH-CH=CH2 HF298=60.377+/-2 kcal REF=Burcat G3B3 + 3 T 9/10 C 5.00H 6.00 0.00 0.00 0.00 0 66.1011400 252617.368 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18163.210 + 2.446001497D+03-2.025660325D+02 9.677784230D+00-6.027584630D-02 5.686990740D-04 +-1.806130322D-06 2.271825469D-09 0.000000000D+00 2.882232283D+04-1.348248739D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18163.210 +-1.063103139D+05 2.089274626D+03-1.273569389D+01 8.456276830D-02-9.545370270D-05 + 6.038109870D-08-1.599984434D-11 0.000000000D+00 1.889245575D+04 9.562408130D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18163.210 + 4.873457040D+06-2.142851843D+04 4.242416170D+01-3.751658620D-03 6.866439660D-07 +-6.943446400D-11 2.939368206D-15 0.000000000D+00 1.551900344D+05-2.500408762D+02 +C5H6_M 1-Pentene-3-yne trans HF298=60.690+/-2 kcal REF=Burcat G3B3 + 3 T 9/10 C 5.00H 6.00 0.00 0.00 0.00 0 66.1011400 253926.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17455.679 + 2.869603916D+03-1.739004389D+02 7.751451040D+00-4.498318820D-02 5.234724460D-04 +-1.779189496D-06 2.331781407D-09 0.000000000D+00 2.903052361D+04-6.705136660D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17455.679 +-1.207697318D+05 2.194417533D+03-1.317965701D+01 8.441694180D-02-9.229055730D-05 + 5.645387280D-08-1.456311028D-11 0.000000000D+00 1.852038908D+04 9.696933770D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17455.679 + 4.683566280D+06-2.124096835D+04 4.282210340D+01-4.043001150D-03 7.633680630D-07 +-7.715896630D-11 3.228271600D-15 0.000000000D+00 1.536403619D+05-2.537752636D+02 +C5H6_M 1-Pentayne-3 ene trans HF298=60.382+/-2 kcal REF=Burcat G3B3 + 3 T 9/10 C 5.00H 6.00 0.00 0.00 0.00 0 66.1011400 252638.288 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17047.064 +-5.740780110D+02 3.849734380D+01 2.972457189D+00 6.223329910D-03 1.955388508D-04 +-6.876001450D-07 9.036590220D-10 0.000000000D+00 2.821170344D+04 1.364114196D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17047.064 +-8.251769310D+04 1.696400439D+03-1.135831338D+01 8.134209390D-02-8.969166780D-05 + 5.543302700D-08-1.443595284D-11 0.000000000D+00 2.090382696D+04 8.590200660D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17047.064 + 4.660903170D+06-2.116811095D+04 4.272557760D+01-3.993725570D-03 7.508657200D-07 +-7.559111460D-11 3.150894718D-15 0.000000000D+00 1.530155384D+05-2.531814282D+02 +C5H6_M 2,4-Cyclopentadiene Cy HF298=101.36+/-2.36 kJ Ruscic ATcT D 2011 + 3 T 1/14 C 5.00H 6.00 0.00 0.00 0.00 0 66.1011400 101360.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13513.225 +-8.786383270D+02 5.645924200D+01 2.694153022D+00 1.339384305D-02-8.462600440D-05 + 6.397261580D-07-8.831594960D-10 0.000000000D+00 1.037824250D+04 1.369704104D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13513.225 +-1.967323620D+05 4.837645750D+03-3.918777980D+01 1.665538201D-01-2.130056982D-04 + 1.427954858D-07-3.879631290D-11 0.000000000D+00-1.013300373D+04 2.299815757D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13513.225 + 3.950965670D+06-2.010290667D+04 4.199185150D+01-3.382018230D-03 5.965531190D-07 +-5.620765550D-11 2.190437441D-15 0.000000000D+00 1.268386871D+05-2.526018366D+02 +C5H6N2_M Cyclo 2-AminoPyridine HF298=28.223+/-2. kcal REF=Burcat G3B3 + 3 T 8/10 C 5.00H 6.00N 2.00 0.00 0.00 0 94.1146200 118085.032 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.846 +-7.356493620D+02-2.968746013D+01 7.657301160D+00-9.586359970D-02 9.612393720D-04 +-3.184952920D-06 4.153056460D-09 0.000000000D+00 1.221081840D+04-3.183055880D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.846 +-2.344029885D+05 4.704784380D+03-3.575233810D+01 1.656244273D-01-2.019392887D-04 + 1.283397770D-07-3.309167750D-11 0.000000000D+00-8.545679190D+03 2.142362373D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.846 + 4.117302850D+06-2.054431972D+04 4.631518380D+01-2.589788262D-03 3.806663280D-07 +-2.858840974D-11 8.246541730D-16 0.000000000D+00 1.302938506D+05-2.741688040D+02 +C5H6N2O2_M Thymine (nucleobase) HF298=-338.0+/-2.5 kJ Dorofeeva & Voght JCED 2009 + 3 T07/12 C 5.00H 6.00O 2.00N 2.00 0.00 0 126.1134200 -338000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22921.028 +-2.898851919D+02 6.225575210D+01 4.787486370D-01 6.608388170D-02-1.281336292D-04 + 4.687613230D-07-7.042269740D-10 0.000000000D+00-4.355268550D+04 2.396442171D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22921.028 +-1.799877395D+05 3.480687240D+03-2.447043107D+01 1.452383784D-01-1.695600748D-04 + 1.052352546D-07-2.682968505D-11 0.000000000D+00-5.894383620D+04 1.566951016D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22921.028 + 4.667659880D+06-2.350248012D+04 5.485275070D+01-3.679726930D-03 6.319290980D-07 +-5.821610780D-11 2.225275721D-15 0.000000000D+00 9.165911670D+04-3.235974200D+02 +C5H5OH_M Cyclo-2,4-pentadiene-1-ol HF298=-0.2947 kcal REF=Burcat G3B3 + 3 T 8/10 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -1233.025 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16771.331 +-9.561500120D+03 6.633202570D+02-1.240300064D+01 2.060283335D-01-1.197833564D-03 + 3.947863250D-06-4.925487370D-09 0.000000000D+00-4.323696220D+03 7.716646720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16771.331 +-2.638087027D+05 5.566214810D+03-4.042195550D+01 1.722346876D-01-2.168051178D-04 + 1.426489283D-07-3.800732800D-11 0.000000000D+00-2.669914855D+04 2.422865715D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16771.331 + 4.317088780D+06-2.049946762D+04 4.341644260D+01-2.646882818D-03 3.934814150D-07 +-2.991848040D-11 8.771116150D-16 0.000000000D+00 1.172080290D+05-2.562839639D+02 +C5H5OH_M Cyclo-1,3-pentadiene-1-ol HF298=-9.0465 kcal REF=Burcat G3B3 + 3 T 8/10 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -37850.556 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15670.703 +-4.327063430D+02-4.338843640D+01 7.736744440D+00-9.158466400D-02 8.967753770D-04 +-3.034628880D-06 4.116197280D-09 0.000000000D+00-6.381065830D+03-9.236434640D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15670.703 +-1.759638981D+05 3.971231030D+03-3.206233280D+01 1.541379520D-01-1.958627817D-04 + 1.299918299D-07-3.486699190D-11 0.000000000D+00-2.357056512D+04 1.937531332D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15670.703 + 4.270316370D+06-2.013770565D+04 4.324189190D+01-2.599161078D-03 3.860557140D-07 +-2.931185645D-11 8.571784350D-16 0.000000000D+00 1.105941181D+05-2.550797064D+02 +C5H5OH_M Cyclo-1,4-pentadiene-1-ol HF298=-9.8953 kcal REF=Burcat G3B3 + 3 T 8/10 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -41401.935 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15633.076 +-9.675742900D+02 2.290566204D+00 6.230338500D+00-6.743648690D-02 7.027971760D-04 +-2.306307862D-06 3.090818481D-09 0.000000000D+00-6.940918470D+03 4.788238130D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15633.076 +-1.543465965D+05 3.699744820D+03-3.095925590D+01 1.522380171D-01-1.942778350D-04 + 1.294341495D-07-3.483012460D-11 0.000000000D+00-2.263572613D+04 1.871620923D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15633.076 + 4.240753780D+06-2.004795504D+04 4.317980210D+01-2.575189192D-03 3.808190790D-07 +-2.871054720D-11 8.290915950D-16 0.000000000D+00 1.095835247D+05-2.545920992D+02 +C5H6O_M 4H-Pyran Cyclo-2,5-hexadiene-1-oxo HF298=-2.4855 kcal REF=Burcat G3B3 + 3 T 8/10 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -10399.332 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15421.706 + 3.804234760D+03-2.750345965D+02 1.111374881D+01-7.998114900D-02 5.312534370D-04 +-1.303486211D-06 1.463151564D-09 0.000000000D+00-2.225560992D+03-1.988513364D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15421.706 +-2.430577572D+05 5.192133330D+03-3.833617210D+01 1.617340365D-01-1.962769972D-04 + 1.262642680D-07-3.321874050D-11 0.000000000D+00-2.590703258D+04 2.293597576D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15421.706 + 4.583054830D+06-2.250702344D+04 4.615847470D+01-3.712113920D-03 6.520366420D-07 +-6.135137340D-11 2.392973844D-15 0.000000000D+00 1.277806716D+05-2.788097953D+02 +C5H6O_M Cyclo-CH3C4H3O 2-Methyl Furan HF298=-18.718+/-2 kcal REF=Elke Goos G3B3 + 3 T 3/12 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -78316.112 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16217.255 +-3.272007980D+03 3.047841335D+02-6.322739150D+00 1.533451692D-01-9.714953400D-04 + 3.521072010D-06-4.705478280D-09 0.000000000D+00-1.226685814D+04 4.915044380D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16217.255 +-2.311202429D+05 4.941699820D+03-3.646275900D+01 1.604936201D-01-1.997054051D-04 + 1.307257592D-07-3.477220730D-11 0.000000000D+00-3.308980840D+04 2.194854619D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16217.255 + 4.464471420D+06-2.128062030D+04 4.452375190D+01-3.204859700D-03 5.320947910D-07 +-4.695389150D-11 1.703097661D-15 0.000000000D+00 1.125984454D+05-2.653469041D+02 +C5H6O_M Cyclo-CH3C4H3 3-Methyl Furan HF298=-16.04+/-2 kcal REF=Elke Goos G3B3 + 3 T 3/12 C 5.00H 6.00O 1.00 0.00 0.00 0 82.1005400 -67132.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16228.027 +-4.082916130D+03 3.549871710D+02-7.407422560D+00 1.630230504D-01-1.013880024D-03 + 3.629119420D-06-4.846197070D-09 0.000000000D+00-1.109205480D+04 5.383364020D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16228.027 +-2.346437447D+05 4.906135860D+03-3.571682650D+01 1.572689548D-01-1.941155477D-04 + 1.263094946D-07-3.344664460D-11 0.000000000D+00-3.167425700D+04 2.158708357D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16228.027 + 4.513013920D+06-2.143497460D+04 4.465836130D+01-3.265133040D-03 5.465952110D-07 +-4.872963480D-11 1.789787363D-15 0.000000000D+00 1.149356897D+05-2.663482577D+02 +C5H6O2_M Furfuril alcohol 2-C4H3-CH2OH HF298=-51.862 kcal Burcat G3B3 + 3 T 8/15 C 5.00H 6.00O 2.00 0.00 0.00 0 98.0999400 -216990.608 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19260.051 +-1.358417708D+03 1.350147228D+02-1.078955056D+00 1.070172167D-01-6.566735160D-04 + 2.438316995D-06-3.252507000D-09 0.000000000D+00-2.879884991D+04 3.128274700D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19260.051 +-3.217743130D+05 6.246288300D+03-4.183805920D+01 1.759414349D-01-2.144114236D-04 + 1.371882398D-07-3.573428490D-11 0.000000000D+00-5.647184740D+04 2.560081343D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19260.051 + 4.827530290D+06-2.267280492D+04 4.795315280D+01-3.553027780D-03 5.598353360D-07 +-4.576219940D-11 1.497595842D-15 0.000000000D+00 1.039037531D+05-2.817724703D+02 +C5H7_M 1,3-Pentadiene-5yl Radical Burcat G3B3 calc HF298=49.105 kcal HF0=53.151 k + 3 A 1/05 C 5.00H 7.00 0.00 0.00 0.00 0 67.1090800 205455.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17483.737 + 1.057146240D+02 8.498018390D+01-1.310225228D+00 1.020712436D-01-5.833102680D-04 + 2.030979186D-06-2.598117865D-09 0.000000000D+00 2.243968597D+04 2.957366637D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17483.737 +-2.724108308D+05 5.170151780D+03-3.384120770D+01 1.468887133D-01-1.793958656D-04 + 1.173753440D-07-3.136860343D-11 0.000000000D+00-7.318381210D+02 2.109869988D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17483.737 + 6.666827780D+06-2.766210575D+04 5.027837710D+01-5.656311540D-03 1.025198586D-06 +-9.991313750D-11 4.048558400D-15 0.000000000D+00 1.881114575D+05-3.058033965D+02 +C5H7_M 1,4-Pentadiene-3yl Radical G3B3 calc HF298=49.105 kcal HF0=53.151 k + 3 A 1/05 C 5.00H 7.00 0.00 0.00 0.00 0 67.1090800 205455.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17275.060 + 3.150903378D+01 9.004910150D+01-1.052489251D+00 8.797608550D-02-4.657846540D-04 + 1.673508532D-06-2.202879889D-09 0.000000000D+00 2.244221611D+04 2.918916192D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17275.060 +-2.452899837D+05 4.758799930D+03-3.228942590D+01 1.455213376D-01-1.785162693D-04 + 1.175636455D-07-3.163419570D-11 0.000000000D+00 1.292936546D+03 2.009958713D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17275.060 + 7.657776920D+06-3.126280959D+04 5.518985360D+01-7.747960350D-03 1.464108391D-06 +-1.486284663D-10 6.261880720D-15 0.000000000D+00 2.102863539D+05-3.407532400D+02 +C5H7_M CYCLO-1-penten-1yl Burcat G3B3 calc HF298=41.258 kcal HF0=45.971 kcal + 3 A 9/04 C 5.00H 7.00 0.00 0.00 0.00 0 67.1090800 172623.472 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14784.737 + 3.538823030D+03-2.440009026D+02 9.771973370D+00-5.100563600D-02 2.510683834D-04 +-2.471823601D-07 3.391633880D-11 0.000000000D+00 1.977861756D+04-1.464468362D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14784.737 +-2.965084546D+05 6.302408040D+03-4.624742910D+01 1.837121001D-01-2.294936632D-04 + 1.511251312D-07-4.044965170D-11 0.000000000D+00-8.770110030D+03 2.727806299D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14784.737 + 5.114072600D+06-2.395655417D+04 4.668382680D+01-3.776485480D-03 6.438796720D-07 +-5.855063780D-11 2.198044236D-15 0.000000000D+00 1.594680501D+05-2.840180030D+02 +C5H7_M Cyclo-1-penten-4yl Radical G3B3 calc HF298=53.523 kcal Burcat G3B3 calc + 3 A 9/04 C 5.00H 7.00 0.00 0.00 0.00 0 67.1090800 223940.232 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15030.681 +-4.508033670D+03 3.442201980D+02-6.105054560D+00 1.359300505D-01-7.899604700D-04 + 2.572784249D-06-3.010761435D-09 0.000000000D+00 2.405440983D+04 4.867732470D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15030.681 +-2.823064058D+05 5.807757430D+03-4.104524180D+01 1.654310359D-01-2.048590748D-04 + 1.358935125D-07-3.680307330D-11 0.000000000D+00-6.599659180D+02 2.453532990D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15030.681 + 6.057717160D+06-2.654669614D+04 4.826803680D+01-4.319849680D-03 7.503905730D-07 +-6.966522140D-11 2.675946352D-15 0.000000000D+00 1.828320254D+05-2.977196398D+02 +C5H7CL_M 5 Chloro-1,3-Pentadiene Burcat G3B3 calc HF298=13.884 kcal HF0=18.27 kcal + 3 A08/05 C 5.00H 7.00CL 1.00 0.00 0.00 0 102.5617800 58090.656 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21352.429 + 9.422328820D+02-6.486808600D+01 5.113208170D+00 3.298022350D-02-9.257399510D-05 + 3.778940270D-07-3.868473820D-10 0.000000000D+00 4.629974430D+03 7.378723160D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21352.429 +-2.489180915D+05 4.957805860D+03-3.259081210D+01 1.544533259D-01-1.930821384D-04 + 1.277522538D-07-3.434857740D-11 0.000000000D+00-1.777418728D+04 2.073782918D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21352.429 + 5.207941550D+06-2.306789527D+04 4.777750940D+01-3.516409390D-03 5.322779900D-07 +-4.179353060D-11 1.308680946D-15 0.000000000D+00 1.404342993D+05-2.779106054D+02 +C5H7CL2_M 1,5-diChloro-3-Pentene-1-yl Burcat G3B3 calc HF298=26.512 kcal + 3 A08/05 C 5.00H 7.00CL 2.00 0.00 0.00 0 138.0144800 110926.208 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26257.459 +-6.632858190D+03 4.157539700D+02-4.841517650D+00 1.590774372D-01-7.399248820D-04 + 2.097303900D-06-2.236185762D-09 0.000000000D+00 8.776176680D+03 5.381465090D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26257.459 +-2.918491574D+05 5.695243210D+03-3.639079830D+01 1.795085459D-01-2.350938548D-04 + 1.590559194D-07-4.320891480D-11 0.000000000D+00-1.543234779D+04 2.339136232D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26257.459 + 4.120477180D+06-1.926988840D+04 4.675008820D+01-2.717435975D-03 4.243399130D-07 +-3.439899540D-11 1.109393462D-15 0.000000000D+00 1.220296126D+05-2.564677584D+02 +C5H7NO_M CH3C(O)CH(CH3)-CN HF298=-23.146+/-2. kcal REF=Burcat G3B3 + 3 T11/10 C 5.00H 7.00N 1.00O 1.00 0.00 0 97.1152200 -96842.864 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25428.826 + 7.949882730D+03-4.832155440D+02 1.268911613D+01 5.125364030D-03-6.495109310D-05 + 6.604360560D-07-1.192597571D-09 0.000000000D+00-1.305545376D+04-2.898639592D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25428.826 +-2.146776382D+05 3.921756270D+03-2.104715281D+01 1.190241034D-01-1.340249186D-04 + 8.384345200D-08-2.194515113D-11 0.000000000D+00-3.269833890D+04 1.486721267D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25428.826 + 6.530945350D+06-2.832895945D+04 5.602337760D+01-5.624300500D-03 1.058044391D-06 +-1.060922115D-10 4.396154010D-15 0.000000000D+00 1.536508297D+05-3.329874240D+02 +C5H7O_M Cy C5H7-O* Cy-1-penten-4-oxy Burcat G3B3 calc HF298=22.714 kcal + 3 A10/04 C 5.00H 7.00O 1.00 0.00 0.00 0 83.1084800 95039.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16751.831 +-4.100764600D+03 2.119501980D+02 4.229186590D-01 3.598645720D-02-5.920233100D-05 + 1.427798063D-07 1.920435265D-10 0.000000000D+00 8.654798070D+03 2.682439883D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16751.831 +-3.089931775D+05 6.563352380D+03-4.837891050D+01 1.983871925D-01-2.495035338D-04 + 1.649237394D-07-4.428262860D-11 0.000000000D+00-1.949532018D+04 2.846991905D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16751.831 + 4.911479800D+06-2.422401974D+04 5.003834980D+01-3.950713640D-03 6.863693830D-07 +-6.369143760D-11 2.443949483D-15 0.000000000D+00 1.501416867D+05-3.021527979D+02 +C5H8_M 1-Pentyne HCC-C3H7 HF298=34.40+/-0.85 kcal Rogers et al JACS 101,1979,671 + 3 T 2/15 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 143929.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19008.776 +-2.602959780D+03 2.032342451D+02-2.469132044D+00 9.850190800D-02-4.165206020D-04 + 1.247279774D-06-1.455750439D-09 0.000000000D+00 1.440098206D+04 3.515884460D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19008.776 +-2.154122933D+05 3.878579370D+03-2.364091503D+01 1.171811762D-01-1.312859779D-04 + 8.163544870D-08-2.124625302D-11 0.000000000D+00-2.661614479D+03 1.561443161D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19008.776 + 6.504645770D+06-2.810342607D+04 5.256535390D+01-5.603808400D-03 1.043026689D-06 +-1.033818817D-10 4.235923470D-15 0.000000000D+00 1.822434756D+05-3.203377800D+02 +C5H8_M 2-Pentyne CH3CCCH2CH3 HF298=128.9+/-2.1 kJ Wagman Pitzer et al 1945 + 2 T10/15 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 128900.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-2.102310881D+05 4.191666630D+03-2.548588371D+01 1.189381312D-01-1.312637896D-04 + 8.080169230D-08-2.086571593D-11 0.000000000D+00-5.762458360D+03 1.677872897D+02 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 3.888704530D+06-2.162482525D+04 4.626312910D+01-2.998985058D-03 6.504275590D-07 +-8.223789980D-11 4.467759165D-15 0.000000000D+00 1.379655707D+05-2.738805845D+02 +C5H8_M Isoprene CH2=C(CH3)CH=CH2 HF298=18.203+/-2. kcal Burcat G3B3 + 3 T11/10 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 76161.352 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17358.933 +-2.622863800D+03 1.672343718D+02-1.339352694D-01 4.209239930D-02 5.230608640D-07 +-2.130299426D-07 5.750856820D-10 0.000000000D+00 6.522455890D+03 2.755650799D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17358.933 +-2.416035849D+05 4.461453110D+03-2.903271550D+01 1.309988667D-01-1.453776956D-04 + 8.863783000D-08-2.266484461D-11 0.000000000D+00-1.311629712D+04 1.837266263D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17358.933 + 5.549533160D+06-2.664858812D+04 5.252186880D+01-5.589249870D-03 1.049385434D-06 +-1.061269239D-10 4.467899420D-15 0.000000000D+00 1.631579649D+05-3.205583900D+02 +C5H8_M 1,3 Pentadiene CH2=CH-CH=CH-CH3 Burcat G3B3 calc HF298=20.11 kcal + 3 A12/04 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 84156.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17527.050 +-3.596043250D+03 2.674317790D+02-3.941331290D+00 1.067135595D-01-4.656465270D-04 + 1.304267097D-06-1.319036555D-09 0.000000000D+00 7.179632210D+03 4.158727270D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17527.050 +-3.036927178D+05 5.484369860D+03-3.449387870D+01 1.433408655D-01-1.599516687D-04 + 9.756851910D-08-2.490720330D-11 0.000000000D+00-1.699921257D+04 2.150587000D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17527.050 + 5.503875830D+06-2.675837472D+04 5.271059540D+01-5.688744840D-03 1.074596647D-06 +-1.092579972D-10 4.620650250D-15 0.000000000D+00 1.646053339D+05-3.218196460D+02 +C5H8_M CycloPentene HF298=8.919+/-2. kcal REF=Burcat G3B3 + 3 T11/10 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 37317.096 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14659.179 + 6.248617540D+02-3.938440190D+01 4.229851190D+00 1.912687534D-02-1.819563406D-04 + 1.002477659D-06-1.338799921D-09 0.000000000D+00 2.866236927D+03 6.216063300D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14659.179 +-3.915833150D+05 7.835277660D+03-5.485174780D+01 2.029928178D-01-2.467315709D-04 + 1.595751853D-07-4.221641770D-11 0.000000000D+00-3.225134820D+04 3.199712560D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14659.179 + 6.118753540D+06-2.832327626D+04 5.237272880D+01-4.711019940D-03 8.300095940D-07 +-7.829522130D-11 3.060498993D-15 0.000000000D+00 1.696098203D+05-3.270265690D+02 +C5H8CL_M 5 Chloro-3-Pentene-1-yl Burcat G3B3 calc HF298=37.81 kcal + 3 A04/05 C 5.00H 8.00CL 1.00 0.00 0.00 0 103.5697200 158197.040 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22639.970 +-2.626281811D+03 1.244377264D+02 3.041206545D+00 1.804485090D-02 2.501066702D-04 +-1.173277470D-06 1.906100971D-09 0.000000000D+00 1.582612954D+04 2.128728181D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22639.970 +-2.934016070D+05 5.357295390D+03-3.394865570D+01 1.621561802D-01-2.015398440D-04 + 1.323155755D-07-3.526940360D-11 0.000000000D+00-8.030940670D+03 2.173065392D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22639.970 + 5.879846490D+06-2.539867994D+04 5.206234560D+01-4.469757060D-03 7.719106780D-07 +-7.057433410D-11 2.654901484D-15 0.000000000D+00 1.665038999D+05-3.037249983D+02 +C5H8O_M CYCLOPENTANONE IR +B3PW91/6-31G* NIST HF298 Wiberg JACS 113 (1991),3447. + 3 T 7/01 C 5.00H 8.00O 1.00 0.00 0.00 0 84.1164200 -197401.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17365.925 + 4.135089410D+03-2.907539929D+02 1.147322608D+01-7.765483680D-02 5.458508220D-04 +-1.357500671D-06 1.544141425D-09 0.000000000D+00-2.489712428D+04-2.124591194D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17365.925 +-3.264231040D+05 6.623230910D+03-4.743717410D+01 1.938164554D-01-2.349140233D-04 + 1.519931415D-07-4.034897170D-11 0.000000000D+00-5.525009790D+04 2.792475493D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17365.925 + 5.629628650D+06-2.787769786D+04 5.593859690D+01-5.150069860D-03 9.570587490D-07 +-9.520270320D-11 3.921477740D-15 0.000000000D+00 1.364652318D+05-3.447310060D+02 +C5H8O_M 1-Cyclopenten-3-ol Burcat G3B3 calc HF298=30.253 kcal + 3 A 4/05 C 5.00H 8.00O 1.00 0.00 0.00 0 84.1164200 -126578.552 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.000 +-6.736916150D+03 4.365525070D+02-6.281815760D+00 1.008616494D-01-3.460778080D-04 + 8.436575030D-07-5.949213630D-10 0.000000000D+00-1.865929675D+04 5.419188890D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.000 +-3.534723160D+05 6.924794370D+03-4.939521320D+01 2.009027494D-01-2.485871327D-04 + 1.623957244D-07-4.315864860D-11 0.000000000D+00-4.817066400D+04 2.903653276D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16583.000 + 5.895931530D+06-2.714559833D+04 5.334462950D+01-3.956893990D-03 6.443627430D-07 +-5.559314630D-11 1.963056942D-15 0.000000000D+00 1.420221957D+05-3.266778720D+02 +C5H8O2_M 2-Pentenoic acid HF298=-91.261 kcal Burcat G3B3 + 3 T 1/12 C 5.00H 8.00O 2.00 0.00 0.00 0 100.1158200 -381836.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23729.217 +-1.058432919D+03 6.184534460D+01 1.981082237D+00 8.639146070D-02-4.035104610D-04 + 1.306628833D-06-1.598308396D-09 0.000000000D+00-4.898144770D+04 2.101669250D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23729.217 +-3.690082720D+05 6.260428500D+03-3.480153900D+01 1.493269325D-01-1.649774664D-04 + 9.946167800D-08-2.494930783D-11 0.000000000D+00-7.781935900D+04 2.275282507D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23729.217 + 7.676519470D+06-3.223004750D+04 5.975868510D+01-6.264965640D-03 1.112210719D-06 +-1.047616457D-10 4.077019220D-15 0.000000000D+00 1.438823897D+05-3.606408220D+02 +C5H8O2_M Methyl 2-butenoate CH3-OC(O)-CH=CHCH3 HF298=-82.688+/-2 kcal Burcat G3B3 + 3 T12/11 C 4.00H 8.00O 2.00 0.00 0.00 0 88.1051200 -345966.592 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24014.722 +-3.757191500D+03 4.225212160D+02-1.180212532D+01 2.767375115D-01-1.621212932D-03 + 5.169320680D-06-6.471445960D-09 0.000000000D+00-4.567673730D+04 7.102979210D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24014.722 +-3.037684333D+05 5.082069610D+03-2.729095951D+01 1.313191643D-01-1.432542037D-04 + 8.649235940D-08-2.187087494D-11 0.000000000D+00-6.817929070D+04 1.831410264D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24014.722 + 7.373907880D+06-3.109023673D+04 5.859385120D+01-5.595052110D-03 9.792149510D-07 +-9.143723680D-11 3.538951370D-15 0.000000000D+00 1.411333833D+05-3.542735270D+02 +C5H8O2_M MethylMetacrylate CH2=C(CH3)COOCH3 HF298=336.1+/-0.6 kJ Steele JCED 2002 + 3 T12/14 C 5.00H 8.00O 2.00 0.00 0.00 0 100.1158200 -336100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22904.778 + 1.150771943D+03-6.379175990D+00 4.253164690D-01 1.118378310D-01-5.599818310D-04 + 1.781219868D-06-2.129742786D-09 0.000000000D+00-4.305545840D+04 2.056547301D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22904.778 +-3.853962670D+05 6.617008750D+03-3.866113910D+01 1.656301427D-01-1.892445935D-04 + 1.168954390D-07-2.984559296D-11 0.000000000D+00-7.379685630D+04 2.413680535D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22904.778 + 6.675528050D+06-2.957426018D+04 5.804057110D+01-4.929843700D-03 8.736911110D-07 +-8.309885910D-11 3.280939120D-15 0.000000000D+00 1.317448782D+05-3.522530310D+02 +C5H8O4_M HOOC(CH2)3COOH Glutaric acid 1,5-Pentadioic acid HF298=-837.+/-8. kJ + 3 T 2/15 C 5.00H 8.00O 4.00 0.00 0.00 0 132.1146200 -837000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28163.113 + 5.413293260D+03-3.078693055D+02 1.175875445D+01 8.733284020D-03-1.443703570D-04 + 1.362610536D-06-2.539410987D-09 0.000000000D+00-1.030266799D+05-1.578381563D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28163.113 +-2.948259661D+05 6.007211900D+03-3.991715650D+01 1.935763776D-01-2.362839119D-04 + 1.520017636D-07-3.986094520D-11 0.000000000D+00-1.307794851D+05 2.529320985D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28163.113 + 6.100308570D+06-2.855380907D+04 6.232323140D+01-5.546784420D-03 9.967489430D-07 +-9.490808190D-11 3.726376130D-15 0.000000000D+00 6.263359750D+04-3.634673800D+02 +C5H8O4_M CH3OOCCH2COOCH3 DiMethylMalonate HF298=-739.0+/-0.44 kJ Steele 2002 725 + 3 T 2/15 C 5.00H 8.00O 4.00 0.00 0.00 0 132.1146200 -739000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28962.339 + 3.567383380D+03-1.456139619D+02 1.298000504D+00 1.793012347D-01-1.128658770D-03 + 3.886464310D-06-5.066386590D-09 0.000000000D+00-9.173815660D+04 1.754582182D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28962.339 +-4.066972300D+05 6.775287620D+03-3.558615710D+01 1.626716553D-01-1.775685319D-04 + 1.057684864D-07-2.630035530D-11 0.000000000D+00-1.240957174D+05 2.348159270D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28962.339 + 6.701088900D+06-3.077647899D+04 6.369135770D+01-5.068381460D-03 8.907068220D-07 +-8.832577390D-11 3.720588620D-15 0.000000000D+00 8.871996130D+04-3.777467210D+02 +C5H9_M CycloPentyl Radical Burcat G3B3 calc HF298=26.561 kcal HF0=32.972 kcal + 3 A12/04 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 111131.224 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16101.337 +-2.235745989D+03 2.232388990D+02-4.321285830D+00 1.362070863D-01-8.753856950D-04 + 3.061297947D-06-3.795802060D-09 0.000000000D+00 1.079128664D+04 4.002914750D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16101.337 +-4.554165180D+05 8.722811160D+03-5.902322950D+01 2.170255366D-01-2.629057885D-04 + 1.699778299D-07-4.500438050D-11 0.000000000D+00-2.790083157D+04 3.444870870D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16101.337 + 6.802458670D+06-3.108353872D+04 5.704291000D+01-5.278685870D-03 9.404037060D-07 +-8.973422420D-11 3.549279220D-15 0.000000000D+00 1.949821132D+05-3.576284810D+02 +C5H9_M 2-penten-5-yl CH3CH=CHCH2CH2* Burcat G3B3 calc HF298=41.734 kcal + 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 174615.056 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21051.831 +-2.899727848D+03 2.344296853D+02-3.750815310D+00 1.239954244D-01-4.911353450D-04 + 1.176901888D-06-1.012067841D-09 0.000000000D+00 1.775848681D+04 4.165122720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21051.831 +-2.813187931D+05 4.869744010D+03-2.835996897D+01 1.344067963D-01-1.578242687D-04 + 1.022547901D-07-2.736907779D-11 0.000000000D+00-4.001363020D+03 1.854580169D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21051.831 + 7.472248180D+06-3.025341770D+04 5.438534860D+01-4.566805610D-03 7.171177710D-07 +-5.984995930D-11 2.054938818D-15 0.000000000D+00 2.003731977D+05-3.304077600D+02 +C5H9_M 2-penten-1-yl *CH2CH=CHCH2CH3 Burcat G3B3 calc HF298=27.892 kcal + 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 116700.128 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19457.491 +-5.191383890D+03 3.635501000D+02-5.866948630D+00 1.334159480D-01-6.060214240D-04 + 1.792247383D-06-2.011683207D-09 0.000000000D+00 1.053002690D+04 5.166136980D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19457.491 +-2.157438525D+05 4.302435790D+03-2.954657680D+01 1.453627263D-01-1.791651418D-04 + 1.196059520D-07-3.259824660D-11 0.000000000D+00-7.491100120D+03 1.869283394D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19457.491 + 7.238589700D+06-2.957859109D+04 5.378201360D+01-4.295494040D-03 6.482149270D-07 +-5.092801920D-11 1.599798998D-15 0.000000000D+00 1.889620607D+05-3.273518240D+02 +C5H9_M 1-buten-3-methyl-3-yl H2C=CHC*(CH3)2 Burcat G3B3 calc HF298=24.493 kcal + 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 102478.712 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19331.524 +-1.011238539D+04 6.315502690D+02-1.081375846D+01 1.619713327D-01-5.995435900D-04 + 1.329869655D-06-1.073099885D-09 0.000000000D+00 7.896443100D+03 7.208792600D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19331.524 +-3.494996730D+05 5.923426480D+03-3.594008390D+01 1.531447028D-01-1.737060350D-04 + 1.060242830D-07-2.671655746D-11 0.000000000D+00-1.734973248D+04 2.235258216D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19331.524 + 5.823286770D+06-2.641616459D+04 5.245158490D+01-4.107936090D-03 6.911777440D-07 +-6.423678730D-11 2.524312415D-15 0.000000000D+00 1.654975949D+05-3.175782910D+02 +C5H9_M 1-buten-3-methyl-1-yl *HC=CHCH(CH3)CH3 Burcat G3B3 calc HF298=52.364 kcal + 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 219090.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19274.833 +-1.073898395D+04 6.860670010D+02-1.262478464D+01 1.918339914D-01-8.291402660D-04 + 2.113257756D-06-2.057099817D-09 0.000000000D+00 2.176511248D+04 7.957155620D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19274.833 +-3.362171780D+05 5.872129380D+03-3.644424900D+01 1.557520560D-01-1.786417202D-04 + 1.102754526D-07-2.809295220D-11 0.000000000D+00-2.917477582D+03 2.263725719D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19274.833 + 5.773242880D+06-2.637369996D+04 5.245112680D+01-4.079625540D-03 6.718296900D-07 +-6.068891300D-11 2.314634963D-15 0.000000000D+00 1.791525440D+05-3.169562250D+02 +C5H9_M 1-buten-3-methyl-4-yl H2C=CHCH(CH3)CH2* Burcat G3B3 calc HF298=43.106 kcal + 3 A 4/05 C 5.00H 9.00 0.00 0.00 0.00 0 69.1249600 180355.504 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19615.853 +-9.109913860D+03 5.422509480D+02-7.260362450D+00 1.080539968D-01-2.227693355D-04 + 7.954828300D-08 5.844762890D-10 0.000000000D+00 1.748328266D+04 6.093178980D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19615.853 +-3.052738495D+05 5.442633850D+03-3.491832260D+01 1.567208052D-01-1.849683130D-04 + 1.168471121D-07-3.030445423D-11 0.000000000D+00-5.479441280D+03 2.179293723D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19615.853 + 6.076101250D+06-2.710855552D+04 5.372603250D+01-5.000011150D-03 9.043502100D-07 +-8.720846820D-11 3.478742030D-15 0.000000000D+00 1.791880762D+05-3.235790330D+02 +C5H9N_M Cy 1,2,3,6-TetrahydroPyridine HF298=65.357+/-2. kcal G3B3 Burcat + 3 T11/10 C 5.00H 9.00N 1.00 0.00 0.00 0 83.1317000 273453.688 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16149.753 +-2.441163787D+03 1.541478240D+02 7.031491240D-01 2.251965798D-02 3.284032460D-05 + 5.915877910D-08-8.711671550D-11 0.000000000D+00 3.042993017D+04 2.431866963D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16149.753 +-4.010775840D+05 7.698289770D+03-5.449659590D+01 2.129116424D-01-2.556383069D-04 + 1.635107805D-07-4.281786290D-11 0.000000000D+00-3.577700480D+03 3.169173760D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16149.753 + 6.949421200D+06-3.191208230D+04 6.007368360D+01-5.161187960D-03 8.973706870D-07 +-8.356026040D-11 3.224795260D-15 0.000000000D+00 2.186801659D+05-3.768100330D+02 +C5H9NO4_M Glutamic acid HF298=-195.5+/-1 kcal Karton Martin et al Theor Chem Acc + 3 T 2/15 C 5.00H 9.00N 1.00O 4.00 0.00 0 147.1293000 -817972.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28657.678 +-3.261978200D+03 3.026538463D+02-7.778784660D+00 2.160743418D-01-1.054968251D-03 + 3.328761130D-06-4.207599180D-09 0.000000000D+00-1.026931907D+05 6.017987130D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28657.678 +-4.539520710D+05 7.684619600D+03-4.654829370D+01 2.137941740D-01-2.462928295D-04 + 1.491189353D-07-3.691990370D-11 0.000000000D+00-1.374106677D+05 2.879625362D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28657.678 + 6.500731770D+06-3.084313761D+04 6.900787900D+01-5.003918550D-03 7.823187730D-07 +-6.315620610D-11 2.032644989D-15 0.000000000D+00 7.707996080D+04-4.095642430D+02 +C5H9O2_M Rad C4H9C(O)O* Valeryl (pentanoic acid) radical HF298=-61.078 kcal + 3 T 3/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -255550.352 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23348.522 +-1.043515012D+03 1.120931334D+02-1.947710441D+00 1.415551361D-01-7.665751960D-04 + 2.517044645D-06-3.104708663D-09 0.000000000D+00-3.383659640D+04 3.264841400D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23348.522 +-4.560724390D+05 7.923376850D+03-4.753149270D+01 1.921322693D-01-2.179387039D-04 + 1.331191152D-07-3.370572850D-11 0.000000000D+00-7.009919200D+04 2.915748933D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23348.522 + 6.773298330D+06-3.204481070D+04 6.427627700D+01-6.585195190D-03 1.242940938D-06 +-1.249367222D-10 5.190046130D-15 0.000000000D+00 1.542798809D+05-3.920057240D+02 +C5H9O2_M Rad C3H7C(O)OCH2* Methyl Butyrate C0 radical HF298=-61.859 kcal E. Goos + 3 T 3/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -258818.056 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25593.688 +-6.426960010D+03 3.917732940D+02-6.725355000D+00 1.952843226D-01-9.681758190D-04 + 2.716378019D-06-2.909772226D-09 0.000000000D+00-3.550173340D+04 5.604027930D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25593.688 +-4.265258490D+05 7.186503150D+03-3.992263370D+01 1.690759605D-01-1.888703083D-04 + 1.146637564D-07-2.897988960D-11 0.000000000D+00-6.766107310D+04 2.560935607D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25593.688 + 7.324692470D+06-3.278800940D+04 6.417133380D+01-7.235615660D-03 1.390084461D-06 +-1.415638643D-10 5.940762510D-15 0.000000000D+00 1.597701490D+05-3.868576340D+02 +C5H9O2_M Rad C2H5CH*C(O)OCH3 Methyl Butyrate C2 radical HF298=-67.24 kcal E Goos + 3 T 3/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -281327.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26112.202 +-2.453402776D+03 1.210053335D+02-7.081191400D-02 1.528143671D-01-9.606590410D-04 + 3.347112100D-06-4.351687170D-09 0.000000000D+00-3.739716220D+04 2.798689878D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26112.202 +-3.945099750D+05 6.874912400D+03-3.812573960D+01 1.616435140D-01-1.774874825D-04 + 1.063687246D-07-2.664845894D-11 0.000000000D+00-6.877634820D+04 2.479655175D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26112.202 + 7.710980150D+06-3.403266990D+04 6.513089240D+01-7.951565380D-03 1.520707806D-06 +-1.537936561D-10 6.408519760D-15 0.000000000D+00 1.650798764D+05-3.932260910D+02 +C5H9O2_M Rad CH3C*HCH2C(O)OCH3 Methyl Butyrate C3 rad HF298=-62.28 kcal E Goos + 3 T 4/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -260587.888 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26930.922 +-8.762196080D+02 4.315826150D+01 9.959197490D-02 1.640873997D-01-9.772227490D-04 + 3.110462818D-06-3.683719700D-09 0.000000000D+00-3.469750600D+04 2.517714347D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26930.922 +-4.628909030D+05 7.880021830D+03-4.281027400D+01 1.746097984D-01-1.958548342D-04 + 1.193635245D-07-3.027393194D-11 0.000000000D+00-7.127927310D+04 2.747194143D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26930.922 + 7.242414500D+06-3.225309100D+04 6.305824760D+01-6.708360380D-03 1.228805177D-06 +-1.216144113D-10 5.011871540D-15 0.000000000D+00 1.565672614D+05-3.778399020D+02 +C5H9O2_M Rad *C3H6C(O)OCH3 Methyl Butyrate C4 radical HF298=-60.15 kcal Elke Goos + 3 T 4/08 C 5.00H 9.00O 2.00 0.00 0.00 0 101.1237600 -251667.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26063.796 + 4.060165680D+03-2.996903697D+02 9.436247020D+00 3.415843130D-02-1.410534149D-04 + 5.243704740D-07-5.265403450D-10 0.000000000D+00-3.241917160D+04-1.179594373D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26063.796 +-4.374340480D+05 7.525600630D+03-4.212829350D+01 1.748443279D-01-1.965443898D-04 + 1.198809167D-07-3.040471356D-11 0.000000000D+00-6.831030860D+04 2.688699589D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26063.796 + 7.383376610D+06-3.297799000D+04 6.429149820D+01-7.193061430D-03 1.363595071D-06 +-1.370894032D-10 5.685384130D-15 0.000000000D+00 1.618513905D+05-3.873583050D+02 +C5H10_M 2-Pentene CH3CH=CHCH2CH3 HF298=-7.250 +/-2 kcal REF=Burcat G3B3 + 3 T06/10 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -30334.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21439.771 +-5.993174370D+02 5.353132850D+01 5.581428410D-01 1.343804659D-01-9.007135410D-04 + 2.974101804D-06-3.514197730D-09 0.000000000D+00-6.364370850D+03 2.211587893D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21439.771 +-5.534288370D+05 9.531656110D+03-5.396132210D+01 1.860449273D-01-2.045346558D-04 + 1.237297080D-07-3.138016496D-11 0.000000000D+00-5.041525630D+04 3.334089570D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21439.771 + 8.783686820D+06-3.796636560D+04 6.538660610D+01-8.900473770D-03 1.746736672D-06 +-1.811986331D-10 7.727976170D-15 0.000000000D+00 2.210910259D+05-4.085854210D+02 +C5H10_M 2-Methyl-1-Butene CH2=CH(CH3)C2H5 HF298=-8.108+/-2 kcal REF=Burcat G3B3 + 3 T11/10 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -33923.872 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.314 +-1.817021969D+03 1.328979257D+02-1.737353435D+00 1.325863174D-01-7.690796840D-04 + 2.432032690D-06-2.803726729D-09 0.000000000D+00-6.912393000D+03 3.015654461D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.314 +-4.597431040D+05 7.927183170D+03-4.595532790D+01 1.701295342D-01-1.866459669D-04 + 1.131271385D-07-2.875632024D-11 0.000000000D+00-4.320908220D+04 2.836011991D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.314 + 8.517184710D+06-3.669598690D+04 6.401246340D+01-7.826860810D-03 1.507476239D-06 +-1.542904024D-10 6.511776240D-15 0.000000000D+00 2.128741669D+05-4.017146560D+02 +C5H10_M 2-Methyl-2-Butene (CH3)2C=CHCH3 HF298=-9.511+/-2 kcal REF=Burcat G3B3 + 3 T11/10 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -39794.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21018.611 +-7.127981050D+03 5.122765880D+02-1.206030145D+01 2.605792462D-01-1.470938273D-03 + 4.244484710D-06-4.671109270D-09 0.000000000D+00-8.913223180D+03 7.038893470D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21018.611 +-5.425621700D+05 8.873602000D+03-4.805338110D+01 1.688531841D-01-1.815096620D-04 + 1.082283433D-07-2.709287301D-11 0.000000000D+00-4.893940340D+04 2.979344440D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21018.611 + 8.794799420D+06-3.648257990D+04 6.179173600D+01-6.404550960D-03 1.166723571D-06 +-1.141094947D-10 4.632354820D-15 0.000000000D+00 2.122650973D+05-3.882769280D+02 +C5H10_M 2-Methyl-3-Butene (CH3)2CHCH=CH2 HF298=-6.726+/-2 kcal REF=Burcat G3B3 + 3 T11/10 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -28141.584 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21055.698 +-8.620599240D+03 5.655919980D+02-1.137866224D+01 2.389475606D-01-1.338637794D-03 + 3.927379900D-06-4.339619700D-09 0.000000000D+00-7.754757640D+03 7.089284270D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21055.698 +-4.598281180D+05 8.005965140D+03-4.664920120D+01 1.757413553D-01-2.009010174D-04 + 1.261069862D-07-3.286062030D-11 0.000000000D+00-4.290310970D+04 2.876296532D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21055.698 + 8.724702320D+06-3.603778020D+04 6.186789380D+01-6.675881490D-03 1.218687349D-06 +-1.187726888D-10 4.790880550D-15 0.000000000D+00 2.108264811D+05-3.862150780D+02 +C5H10N2O3_M Glutamine HF298=-151.0+/-1 kcal Karton Martin et al Theor Chem Acc2014 + 3 T 2/15 C 5.00H 10.00N 2.00O 3.00 0.00 0 146.1445800 -631784.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28825.890 +-1.839461382D+03 2.706893326D+02-8.276643110D+00 2.132562201D-01-9.208056730D-04 + 2.599800509D-06-2.994670793D-09 0.000000000D+00-8.014866060D+04 5.980529950D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28825.890 +-4.683329160D+05 7.669173760D+03-4.522841600D+01 2.088957427D-01-2.351769214D-04 + 1.414555923D-07-3.505087180D-11 0.000000000D+00-1.152375033D+05 2.792800324D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28825.890 + 7.919190960D+06-3.594242180D+04 7.491057890D+01-5.636968510D-03 9.226472280D-07 +-7.989889590D-11 2.838627439D-15 0.000000000D+00 1.312088851D+05-4.551305810D+02 +C5H9OH_M Cyclopentanol HF298=-57.377+/-2 kcal REF=Elke Goos G3B3 + 3 T06/10 C 5.00H 10.00O 1.00 0.00 0.00 0 86.1323000 -240065.368 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18717.521 + 3.191534940D+02-4.012136210D+01 6.176451860D+00-2.085937232D-02 2.944956915D-04 +-8.864793470D-07 1.333846111D-09 0.000000000D+00-3.102220744D+04 3.310964820D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18717.521 +-5.131142270D+05 9.601684480D+03-6.466274120D+01 2.420505240D-01-2.930755901D-04 + 1.885622299D-07-4.956779590D-11 0.000000000D+00-7.453970240D+04 3.772866380D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18717.521 + 7.554247250D+06-3.404185560D+04 6.333380380D+01-5.264909390D-03 8.915136940D-07 +-8.061481630D-11 3.012201463D-15 0.000000000D+00 1.699252402D+05-3.956719030D+02 +C5H10O_M CYCLO PentahydroPyran Burcat G3B3 calc HF298=-53.605 kcal + 3 A 4/05 C 5.00H 10.00O 1.00 0.00 0.00 0 86.1323000 -224283.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16709.972 +-4.614608040D+03 3.280182380D+02-4.692107310D+00 9.817276570D-02-3.900440310D-04 + 1.059834900D-06-9.228266020D-10 0.000000000D+00-3.003303501D+04 4.466453900D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16709.972 +-5.928675290D+05 1.049747910D+04-6.782520960D+01 2.387566410D-01-2.755251075D-04 + 1.708408222D-07-4.373808890D-11 0.000000000D+00-7.704643560D+04 3.942697560D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16709.972 + 7.884225150D+06-3.660114200D+04 6.661590220D+01-6.582255800D-03 1.211670392D-06 +-1.196297366D-10 4.898442320D-15 0.000000000D+00 1.867506649D+05-4.242550400D+02 +C5H10O_M 2-Methyl TetraHydroFuran HF298=-53.791+/-2 kcal REF=Elke Goos G3B3 + 3 T 3/12 C 5.00H 10.00O 1.00 0.00 0.00 0 86.1323000 -225061.544 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18436.777 +-2.359897125D+02 8.737136940D+01-1.366656927D+00 1.231508909D-01-8.235948950D-04 + 2.997590136D-06-3.847957820D-09 0.000000000D+00-2.947796348D+04 2.792524045D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18436.777 +-5.883323930D+05 1.062767008D+04-6.791797970D+01 2.395679552D-01-2.794724534D-04 + 1.750240679D-07-4.517199500D-11 0.000000000D+00-7.784771500D+04 3.977254250D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18436.777 + 7.939933560D+06-3.619035230D+04 6.560607020D+01-6.327181070D-03 1.147598676D-06 +-1.116416283D-10 4.505565400D-15 0.000000000D+00 1.847201205D+05-4.145103700D+02 +C5H10O2_M Valeric acid C4H9COOH HF298=-114.01 +/-2 kcal REF=Burcat G3B3 + 3 T12/07 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -477017.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23885.537 + 8.933111260D+02 2.169923795D+01-2.308121467D-01 1.488553571D-01-9.593384900D-04 + 3.392310940D-06-4.417677470D-09 0.000000000D+00-6.020419680D+04 2.568061097D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23885.537 +-5.321529520D+05 9.207890330D+03-5.413500600D+01 2.044577343D-01-2.297308373D-04 + 1.402040120D-07-3.550944150D-11 0.000000000D+00-1.027972291D+05 3.317568040D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23885.537 + 8.772609260D+06-3.787447790D+04 6.872402740D+01-6.740956880D-03 1.188505276D-06 +-1.118719847D-10 4.363647810D-15 0.000000000D+00 1.654844190D+05-4.257207900D+02 +C5H10O2_M (CH3)3CCOOH Pivalic (neopentanoic) acid HF298=-507.1+/-0.8 Steele 2002 + 3 T 2/15 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -507100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23643.701 +-1.634155586D+04 1.136891669D+03-2.512760479D+01 3.576392620D-01-1.766820430D-03 + 4.982213260D-06-5.681787060D-09 0.000000000D+00-6.750224280D+04 1.296224228D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23643.701 +-5.224379150D+05 8.590529460D+03-5.113990250D+01 2.069940906D-01-2.367890382D-04 + 1.435222978D-07-3.564701390D-11 0.000000000D+00-1.038150604D+05 3.085589423D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23643.701 + 7.113110710D+06-3.193864010D+04 6.434817420D+01-5.337112100D-03 9.007264930D-07 +-8.071615070D-11 2.982445239D-15 0.000000000D+00 1.240044306D+05-3.934743320D+02 +C5H10O2_M Methyl Butyrate ester HF298=-109.437+/-2 kcal REF=Burcat G3B3 + 3 T10/07 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -457884.408 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24604.883 + 9.389276610D+02 2.227018779D+01-2.133631672D+00 1.940099187D-01-1.247040003D-03 + 4.167068410D-06-5.204286690D-09 0.000000000D+00-5.796514770D+04 2.814461608D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24604.883 +-6.008170770D+05 1.007549287D+04-5.667924970D+01 2.064862122D-01-2.269119537D-04 + 1.358679085D-07-3.389414450D-11 0.000000000D+00-1.050182607D+05 3.456726660D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24604.883 + 8.606527060D+06-3.781889440D+04 6.916230490D+01-6.723059760D-03 1.233016934D-06 +-1.214071279D-10 4.961236960D-15 0.000000000D+00 1.669640554D+05-4.309089300D+02 +C5H10O2_M Ethyl Propionate C2H5COOC2H5 HF298=-112.499 +/-2 kcal REF=Burcat G3B3 + 3 T05/08 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -470695.816 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25095.538 +-3.679725960D+03 3.381635660D+02-9.007934640D+00 2.740601145D-01-1.733094978D-03 + 5.633110660D-06-6.965235370D-09 0.000000000D+00-6.060695970D+04 6.008669840D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25095.538 +-5.895716800D+05 9.922961360D+03-5.536661780D+01 2.012580485D-01-2.187035055D-04 + 1.298685369D-07-3.230767520D-11 0.000000000D+00-1.058727299D+05 3.424847790D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25095.538 + 8.823764680D+06-3.951161930D+04 7.240482700D+01-9.280089250D-03 1.827404459D-06 +-1.902539683D-10 8.143039940D-15 0.000000000D+00 1.750614467D+05-4.493103470D+02 +C5H10O3_M (C2H5)2CO3 DiEthylCarbonate HF298=-151.296+/-2 kcal Burcat G3B3 + 3 T 3/15 C 5.00H 10.00O 3.00 0.00 0.00 0 118.1311000 -633022.464 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26980.304 +-6.120309870D+03 4.954384380D+02-1.163298417D+01 2.623461355D-01-1.397531716D-03 + 4.340665780D-06-5.353923750D-09 0.000000000D+00-8.089708100D+04 7.283315410D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26980.304 +-3.688537390D+05 6.204290150D+03-3.530600220D+01 1.675603489D-01-1.863534730D-04 + 1.140982069D-07-2.913413287D-11 0.000000000D+00-1.082077051D+05 2.261449308D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26980.304 + 9.345423880D+06-3.924882860D+04 7.295330580D+01-7.569750840D-03 1.341650805D-06 +-1.263371164D-10 4.919975600D-15 0.000000000D+00 1.549546196D+05-4.502072330D+02 +C5H10O2_M 1-Hydroperoxy-4-penten C5H9OOH HF298=-23.599 +/-2 kcal REF=Burcat G3B3 + 3 T11/10 C 5.00H 10.00O 2.00 0.00 0.00 0 102.1317000 -98738.216 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25058.369 + 1.521787788D+02 5.287288490D+01-1.501800548D+00 1.638972011D-01-9.637609390D-04 + 3.159887889D-06-3.801791760D-09 0.000000000D+00-1.495641327D+04 2.972872864D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25058.369 +-4.908849230D+05 8.784487700D+03-5.363929510D+01 2.160266709D-01-2.566423955D-04 + 1.636886844D-07-4.285053100D-11 0.000000000D+00-5.521729770D+04 3.254078550D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25058.369 + 7.856313100D+06-3.426944950D+04 6.549915220D+01-4.915570120D-03 7.687179880D-07 +-6.468734090D-11 2.260222434D-15 0.000000000D+00 1.884327159D+05-4.003437780D+02 +n-C5H11_M n-Pentyl radical HF298=14.575+/-2. kcal Burcat G3B3 + 3 T 6/13 C 5.00H 11.00 0.00 0.00 0.00 0 71.1408400 60981.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21905.441 +-5.668915260D+03 4.164057040D+02-8.780984150D+00 2.086256203D-01-1.122982920D-03 + 3.308766450D-06-3.667704370D-09 0.000000000D+00 3.398603530D+03 6.127296130D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21905.441 +-4.536015280D+05 7.989563950D+03-4.821439990D+01 1.902832247D-01-2.244466238D-04 + 1.445204603D-07-3.836998290D-11 0.000000000D+00-3.207520010D+04 2.951543551D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21905.441 + 9.345503700D+06-3.822760320D+04 6.597959880D+01-6.911076690D-03 1.235258517D-06 +-1.176769296D-10 4.636783810D-15 0.000000000D+00 2.346412537D+05-4.120150390D+02 +s-C5H11_M s-Pentyl radical CH3CH*CH2CH2CH3 HF298=11.777+/-2. kcal Burcat G3B3 + 3 T 6/13 C 5.00H 11.00 0.00 0.00 0.00 0 71.1408400 49274.968 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22372.941 +-4.879438760D+03 3.506558670D+02-7.450336430D+00 2.102974225D-01-1.160576824D-03 + 3.299904140D-06-3.446956020D-09 0.000000000D+00 2.144660869D+03 5.387685560D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22372.941 +-5.731994410D+05 9.732098360D+03-5.561873010D+01 2.002154860D-01-2.284249470D-04 + 1.428723599D-07-3.711369430D-11 0.000000000D+00-4.200863690D+04 3.393196690D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22372.941 + 9.439921550D+06-3.923058880D+04 6.708445590D+01-7.441905750D-03 1.365803861D-06 +-1.337318694D-10 5.418403490D-15 0.000000000D+00 2.390830380D+05-4.210891030D+02 +t-C5H11_M 1,1-dimethyl-1-propyl HF298=10.449+/-2. kcal Burcat CAS=4348-35-0 + 3 T 6/13 C 5.00H 11.00 0.00 0.00 0.00 0 71.1408400 43718.616 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20817.294 +-1.045706132D+04 7.533147750D+02-1.538758873D+01 2.433417079D-01-1.157552492D-03 + 3.031792042D-06-3.005105967D-09 0.000000000D+00 3.580493990D+02 9.137522000D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20817.294 +-4.708340280D+05 8.116380300D+03-4.918742510D+01 1.909362961D-01-2.242489571D-04 + 1.437299651D-07-3.799940700D-11 0.000000000D+00-3.467109730D+04 2.998477635D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20817.294 + 8.899222920D+06-3.686699570D+04 6.398379510D+01-6.120866360D-03 1.078741478D-06 +-1.018678418D-10 3.988748100D-15 0.000000000D+00 2.240385198D+05-3.993732690D+02 +C5H11_M (CH3)2CHCH2CH2* HF298=12.316+/-2. kcal Burcat CAS=2492-33-3 + 3 T 6/13 C 5.00H 11.00 0.00 0.00 0.00 0 71.1408400 55714.144 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21796.244 +-7.468036530D+03 5.736062740D+02-1.310361018D+01 2.299179422D-01-1.056721081D-03 + 2.711181532D-06-2.582278302D-09 0.000000000D+00 2.300099998D+03 7.761768500D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21796.244 +-3.931138750D+05 7.027727410D+03-4.458123140D+01 1.924562451D-01-2.395650452D-04 + 1.602326087D-07-4.362150560D-11 0.000000000D+00-2.810053034D+04 2.687824313D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21796.244 + 8.290140560D+06-3.395724220D+04 6.147168910D+01-4.990581500D-03 8.107683590D-07 +-7.174180140D-11 2.652681148D-15 0.000000000D+00 2.075933420D+05-3.806608690D+02 +C5H11N_M Piperidine cy HF298=-4.638=/-2. kcal REF=Burcat G3B3 + 3 T05/10 C 5.00H 11.00N 1.00 0.00 0.00 0 85.1475800 -19405.392 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17826.828 +-3.379240100D+03 2.292310418D+02-2.412820502D+00 9.539293930D-02-4.961432440D-04 + 1.699402982D-06-1.981381552D-09 0.000000000D+00-5.214629680D+03 3.447211320D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17826.828 +-6.219275670D+05 1.118416148D+04-7.263072350D+01 2.548789690D-01-2.951253452D-04 + 1.836890017D-07-4.716347540D-11 0.000000000D+00-5.554976160D+04 4.209022990D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17826.828 + 8.738489560D+06-3.967558290D+04 7.085911450D+01-6.826973570D-03 1.229718951D-06 +-1.188758882D-10 4.769850810D-15 0.000000000D+00 2.302337555D+05-4.534642810D+02 +C5H11O2N2P_M Tabun C2H5O-P-(CN)(N(CH3)2)(=O) HF298=-115.87 kcal Glaude JPC A + 3 T 7/16 C 5.00H 11.00O 2.00N 2.00P 1.00 0 162.1268810 -484800.080 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36043.463 +-4.998550030D+03 4.092598370D+02-1.230660409D+01 3.239047290D-01-1.472981498D-03 + 3.543264510D-06-3.256919400D-09 0.000000000D+00-6.383896530D+04 7.172340990D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36043.463 +-6.103445190D+05 9.115193670D+03-4.280591150D+01 1.916045588D-01-2.031747262D-04 + 1.191302081D-07-2.934125996D-11 0.000000000D+00-1.064696934D+05 2.781851567D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36043.463 + 9.846968160D+06-4.220685630D+04 8.233901000D+01-7.204331880D-03 1.257058230D-06 +-1.188324300D-10 4.702225830D-15 0.000000000D+00 1.885664442D+05-5.033725410D+02 +C5H11N3O5_M Propyl-NENA Ethyl-1-PropylNitroamine-2-Nitrate HF298=-37.0 kcal NIST94 + 3 T 8/14 C 5.00H 11.00N 3.00O 5.00 0.00 0 193.1580600 -154808.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38751.276 + 3.595856360D+03-1.869231461D+02 5.192697550D+00 1.867208755D-01-1.268811349D-03 + 4.818475810D-06-6.660709690D-09 0.000000000D+00-2.259767748D+04 5.810602040D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38751.276 +-7.024777730D+05 1.208854453D+04-6.904690630D+01 2.802463658D-01-3.116450566D-04 + 1.858178833D-07-4.594727380D-11 0.000000000D+00-7.931268330D+04 4.235664280D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38751.276 + 9.803203960D+06-4.674521240D+04 9.626086370D+01-1.025029460D-02 1.928264616D-06 +-1.938224630D-10 8.076398700D-15 0.000000000D+00 2.503301698D+05-5.876950450D+02 +C5H11O+_M PentaHydroPyran Protonated HF298=510.97+/-8. kJ Burcat CAS=N/A + 2 T 1/15 C 5.00H 11.00O 1.00E -1.00 0.00 0 87.1396914 510967.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18644.057 + 1.063934294D+05 2.444032709D+03-3.118057190D+01 1.600887538D-01-1.780871550D-04 + 1.080324910D-07-2.714340353D-11 0.000000000D+00 5.144034170D+04 1.839589387D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18644.057 + 9.345247660D+06-4.004687720D+04 7.044929660D+01-6.533559820D-03 1.151296206D-06 +-1.091698098D-10 4.306654820D-15 0.000000000D+00 2.977370142D+05-4.496834240D+02 +C5H11OH_M 1-pentanol C5H11OH HF298=-71.053+/-2 kcal REF=Elke Goos G3B3 + 3 T06/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -297285.752 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23644.583 +-5.182097450D+03 4.857655980D+02-1.208989674D+01 2.983518339D-01-1.924123335D-03 + 6.341662330D-06-7.900666050D-09 0.000000000D+00-4.003097220D+04 7.506481840D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23644.583 +-6.755541400D+05 1.174439145D+04-6.984477050D+01 2.446716312D-01-2.811112963D-04 + 1.751299196D-07-4.512614920D-11 0.000000000D+00-9.282753350D+04 4.201596180D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23644.583 + 1.054647822D+07-4.419900620D+04 7.551085810D+01-8.449370030D-03 1.518612003D-06 +-1.451340127D-10 5.734048100D-15 0.000000000D+00 2.266250886D+05-4.753057800D+02 +C5H12O_M 2-Pentanol C5H11OH HF298=-75.690+/-2 kcal Burcat G3B3 + 3 T07/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -316686.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24322.411 +-3.174566710D+03 2.178276679D+02-2.700833042D+00 1.290262680D-01-5.127898940D-04 + 1.222214525D-06-9.366340180D-10 0.000000000D+00-4.170627140D+04 3.783411370D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24322.411 +-5.153939360D+05 8.828532780D+03-5.241824100D+01 2.074923001D-01-2.401587905D-04 + 1.516654850D-07-3.956627890D-11 0.000000000D+00-8.187166470D+04 3.192536450D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24322.411 + 9.597481990D+06-3.989896260D+04 7.073584540D+01-6.016598050D-03 9.964166090D-07 +-8.997611080D-11 3.406129180D-15 0.000000000D+00 1.980790466D+05-4.415116760D+02 +C5H12O_M 3-Pentanol C5H11OH HF298=-75.640+/-2 kcal Burcat G3B3 + 3 T07/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -316477.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24333.573 +-3.040933701D+03 2.391085024D+02-3.657620420D+00 1.430689249D-01-6.152914480D-04 + 1.592772814D-06-1.460537628D-09 0.000000000D+00-4.172367480D+04 4.089786050D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24333.573 +-5.124122670D+05 8.777174060D+03-5.216864310D+01 2.070077531D-01-2.396794508D-04 + 1.514104813D-07-3.951803570D-11 0.000000000D+00-8.160051680D+04 3.172230600D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24333.573 + 1.013120051D+07-4.164092840D+04 7.288739440D+01-7.213356690D-03 1.266563255D-06 +-1.186009480D-10 4.594358120D-15 0.000000000D+00 2.090359333D+05-4.573526000D+02 +C5H12O_M 3-methyl butan 1-ol CH3-CH(CH3)-CH2-CH2OH HF298=-71.325+/-8. Elke Goos + 3 T06/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -298423.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23443.998 +-8.948936870D+03 7.400409060D+02-1.889626904D+01 3.477645770D-01-2.000378533D-03 + 6.084296900D-06-7.141822990D-09 0.000000000D+00-4.096176540D+04 1.015345812D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23443.998 +-6.016292600D+05 1.035421373D+04-6.204315540D+01 2.308052711D-01-2.693833440D-04 + 1.704629113D-07-4.447559010D-11 0.000000000D+00-8.660022630D+04 3.725060810D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23443.998 + 1.009526237D+07-4.199173040D+04 7.312255370D+01-7.263042000D-03 1.269296431D-06 +-1.182159544D-10 4.552851600D-15 0.000000000D+00 2.130897910D+05-4.597007250D+02 +C5H12O_M MTBE Methyl tert.Butyl Ether (CH3)C-O-CH3 HF298=-68.899+/-2 Kcal Burcat + 3 T11/10 C 5.00H 12.00O 1.00 0.00 0.00 0 88.1481800 -288273.416 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24522.280 +-1.029730660D+04 8.099086460D+02-2.076983357D+01 3.483017610D-01-1.805278829D-03 + 5.142230960D-06-5.759195260D-09 0.000000000D+00-4.011398550D+04 1.064290096D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24522.280 +-3.882364040D+05 6.581421920D+03-3.865842020D+01 1.740661659D-01-1.977758324D-04 + 1.253433136D-07-3.319646950D-11 0.000000000D+00-6.816694430D+04 2.391267731D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24522.280 + 9.375363160D+06-4.005804020D+04 7.273667520D+01-7.305416130D-03 1.351923654D-06 +-1.340734572D-10 5.510517460D-15 0.000000000D+00 2.014143737D+05-4.567879430D+02 +C5H12O2_M n-Pentyl Peroxyde C5H11OOH HF298=-53.520+/-2 kcal Burcat G3B3 + 3 T03/10 C 5.00H 12.00O 2.00 0.00 0.00 0 104.1475800 -223927.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26358.205 +-1.005758790D+03 1.996591781D+02-5.241316380D+00 2.363107842D-01-1.551922569D-03 + 5.270079450D-06-6.655949900D-09 0.000000000D+00-3.060272429D+04 4.533808190D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26358.205 +-7.044420050D+05 1.228943385D+04-7.332866160D+01 2.637340184D-01-3.071568339D-04 + 1.924591661D-07-4.965987640D-11 0.000000000D+00-8.681749400D+04 4.382602090D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26358.205 + 9.416260110D+06-4.097084540D+04 7.449831250D+01-6.240848630D-03 1.017615043D-06 +-9.112420380D-11 3.434767540D-15 0.000000000D+00 2.138527366D+05-4.634370350D+02 +C5H13O+_M Diethyl Methyl Oxonium CH3O(C2H5)2+ HF298=455.722+/-8. kJ Burcat G3B3 + 2 T11/14 C 5.00H 13.00O 1.00E -1.00 0.00 0 89.1555714 455722.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23772.616 +-6.722115620D+03 3.369814120D+03-2.931222620D+01 1.562922090D-01-1.703327320D-04 + 1.036531816D-07-2.633361253D-11 0.000000000D+00 3.869327260D+04 1.804383782D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23772.616 + 1.138239822D+07-4.592131260D+04 7.820575100D+01-7.547985240D-03 1.332555582D-06 +-1.264865125D-10 4.991293970D-15 0.000000000D+00 3.284309880D+05-4.998499410D+02 +C5N4_M C(CN)4 TetraCyanoMethane HF298=672.80+/-9.20 kJ Barnes & JCT 5,1973 + 3 T 6/14 C 5.00N 4.00 0.00 0.00 0.00 0 116.0804600 672800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24760.507 + 1.044028068D+04-7.583966000D+02 2.278872871D+01-1.836688710D-01 1.474665009D-03 +-4.875566720D-06 6.147713160D-09 0.000000000D+00 8.037552150D+04-6.897286940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24760.507 + 2.090720111D+05-3.602934210D+03 2.653317769D+01-9.884219890D-03 1.620081727D-05 +-9.641417760D-09 1.888683670D-12 0.000000000D+00 9.455156080D+04-1.166570573D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24760.507 + 1.624724437D+06-9.092645940D+03 3.092370970D+01-2.148705329D-03 4.420112590D-07 +-4.805432950D-11 2.139000298D-15 0.000000000D+00 1.288624126D+05-1.543499267D+02 +C6_M linear biradical Singlete Burcat G3B3 calc HF0=290.65 kcal Martin 2009 + 3 T04/09 C 6.00 0.00 0.00 0.00 0.00 0 72.0642000 1227308.458 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17549.858 + 2.381822861D+03-1.521022682D+02 6.093097580D+00 6.532809390D-03 9.133369850D-05 +-2.685728666D-07 1.736715751D-10 0.000000000D+00 1.460158715D+05-4.511757230D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17549.858 + 9.956182040D+04-1.881367668D+03 1.652787333D+01-9.504073540D-03 2.298982629D-05 +-1.962493016D-08 5.921131900D-12 0.000000000D+00 1.539911581D+05-6.325259480D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17549.858 + 6.902213820D+05-5.183626240D+03 2.016969734D+01-1.424097920D-03 3.093472936D-07 +-3.514071220D-11 1.620816735D-15 0.000000000D+00 1.735578144D+05-9.320614080D+01 +C6_M linear biradical Triplete Van Orden Saykally Chem Rev 98(1998),2313 + 3 T04/09 C 6.00 0.00 0.00 0.00 0.00 0 72.0642000 1283971.076 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17770.316 + 4.716804200D+02-5.199073890D+01 4.808697530D+00 1.229477534D-02 9.096825360D-05 +-3.112670010D-07 2.350966780D-10 0.000000000D+00 1.524383810D+05 3.141960214D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17770.316 + 9.405027260D+04-1.833715343D+03 1.641282699D+01-9.173991550D-03 2.348849687D-05 +-2.079202029D-08 6.454529920D-12 0.000000000D+00 1.605333550D+05-6.111908560D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17770.316 + 5.351383050D+05-4.708169100D+03 1.990100503D+01-1.340110776D-03 2.944993613D-07 +-3.375362760D-11 1.567696036D-15 0.000000000D+00 1.772577060D+05-8.941153930D+01 +C6CL6_M Hexachlorobenzen HF298=-10.164+/-2 kcal Elke Goos DLR G3B3ioniz calc + 3 T 1/08 C 6.00CL 6.00 0.00 0.00 0.00 0 284.7804000 -42526.176 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32823.986 +-1.088923024D+04 8.265376920D+02-2.054003685D+01 3.802966600D-01-1.878968076D-03 + 5.367951330D-06-6.416000580D-09 0.000000000D+00-1.164423355D+04 1.078201769D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32823.986 +-4.022180050D+04 2.383647101D+02 4.710990190D+00 7.609303990D-02-9.070126240D-05 + 5.399865220D-08-1.298494528D-11 0.000000000D+00-1.069362572D+04 7.409421760D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32823.986 +-7.762483180D+05-3.839684460D+03 3.684085600D+01-1.133493810D-03 2.506601578D-07 +-2.881160595D-11 1.339536622D-15 0.000000000D+00 3.816215950D+03-1.724687350D+02 +C6F6_M Hexafluorobenzene HF298=-231.506+/-2 kcal REF=Burcat G3B3 + 3 T11/10 C 6.00F 6.00 0.00 0.00 0.00 0 186.0546192 -968621.104 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28293.196 +-4.750756700D+03 4.158663180D+02-1.025357419D+01 2.086449402D-01-7.159404070D-04 + 1.562597762D-06-1.566842007D-09 0.000000000D+00-1.211322245D+05 6.489963800D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28293.196 +-9.330741490D+04 8.703964010D+02 1.893769942D-01 7.765816150D-02-8.190202040D-05 + 4.278133260D-08-8.925395840D-12 0.000000000D+00-1.246346562D+05 2.768152576D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28293.196 +-4.635510680D+05-5.985739550D+03 3.847138920D+01-1.800811395D-03 4.015737670D-07 +-4.649202410D-11 2.174824239D-15 0.000000000D+00-9.471000570D+04-1.934512793D+02 +C6H_M HF298=1000.+/-25.kJ REF=Dorofeeva & Gurvich Thermochim Acta 197 (1992) 53 + 3 T11/07 C 6.00H 1.00 0.00 0.00 0.00 0 73.0721400 1000000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18757.347 + 2.373969798D+03-2.174057733D+02 1.022295632D+01-8.409312140D-02 8.928328120D-04 +-3.150266952D-06 4.015203390D-09 0.000000000D+00 1.186646536D+05-1.689431017D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18757.347 + 2.063078218D+05-3.741980510D+03 2.690104598D+01-2.744922346D-02 4.173999380D-05 +-2.855085714D-08 7.479704790D-12 0.000000000D+00 1.351675313D+05-1.213622328D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18757.347 + 1.782304257D+06-8.267243940D+03 2.446424618D+01-1.693605928D-03 3.327101240D-07 +-3.493354840D-11 1.514127731D-15 0.000000000D+00 1.657310162D+05-1.209544172D+02 +C6HCL5_M Pentachlorobenzen HF298=-36.3+/-3.7 kJ Dorofeeva Struct Chem 22 2011 383 + 3 T 5/12 C 6.00H 1.00CL 5.00 0.00 0.00 0 250.3356400 -36300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29625.495 +-4.488776520D+03 3.953573490D+02-9.691070280D+00 2.397203811D-01-1.113312129D-03 + 3.246129940D-06-4.008367520D-09 0.000000000D+00-9.104631230D+03 6.508672330D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29625.495 +-6.741644410D+04 9.336353580D+02-1.885719346D+00 8.909168990D-02-1.067079550D-04 + 6.491235520D-08-1.601584653D-11 0.000000000D+00-1.248703492D+04 4.251625210D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29625.495 + 1.404518186D+05-6.943954700D+03 3.829763040D+01-1.504383868D-03 3.018105351D-07 +-3.222660380D-11 1.415617151D-15 0.000000000D+00 2.461475594D+04-1.880990807D+02 +C6H2CL3O_M 2,4,6-TRICHLOROPHENOXY RADICAL Janoschek G3MP2B3 J. Mol. Struct. 2003 + 3 T 6/03 C 6.00H 2.00O 1.00CL 3.00 0.00 0 196.4375800 -27480.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25713.698 +-8.869752500D+02 9.386464570D+01-5.773342700D-01 9.873933610D-02-2.463352265D-04 + 4.748714030D-07-3.587548460D-10 0.000000000D+00-6.648665670D+03 2.957340691D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25713.698 +-1.215346188D+05 2.177239112D+03-1.258017318D+01 1.126768903D-01-1.364613400D-04 + 8.487070130D-08-2.144423622D-11 0.000000000D+00-1.632705094D+04 9.799712260D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25713.698 + 9.845652140D+05-1.009061105D+04 3.979235270D+01-1.890354515D-03 3.560494600D-07 +-3.595965040D-11 1.504725707D-15 0.000000000D+00 4.576517260D+04-2.063949344D+02 +C6H2OCL3_M 2,4,6 TRICHLOROPHENOL-3-yl RADICAL Janoschek G3MP2B3 calc + 3 T 6/03 C 6.00H 2.00O 1.00CL 3.00 0.00 0 196.4375800 101510.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25386.281 +-1.991599677D+03 1.559682117D+02-1.103521470D+00 6.275623740D-02 2.073027723D-04 +-1.352279540D-06 2.169476982D-09 0.000000000D+00 8.683371330D+03 3.590110490D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25386.281 +-4.474519760D+04 5.506621220D+02-2.159753371D+00 8.669713110D-02-1.045239352D-04 + 6.438833320D-08-1.605496873D-11 0.000000000D+00 6.515563030D+03 4.148119350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25386.281 + 1.017305248D+06-9.241016630D+03 3.825180810D+01-1.389815894D-03 2.349947434D-07 +-2.135859248D-11 8.067047810D-16 0.000000000D+00 5.681967070D+04-1.937692019D+02 +C6H2CL3O3_M 2,4,6, trichloro-BiCyclo-2,5-hexadiene-1,4-peroxy 1 phenoxy Janoschek + 3 T07/03 C 6.00H 2.00CL 3.00O 3.00 0.00 0 228.4363800 131420.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30007.626 + 1.345095449D+03-4.131437670D+01 2.739757401D+00 5.316537980D-02 1.867646851D-04 +-9.057597360D-07 1.325677004D-09 0.000000000D+00 1.239714006D+04 1.725943258D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30007.626 + 8.847047620D+04-7.867045200D+02 3.452541140D-02 1.126318948D-01-1.517555223D-04 + 1.026182335D-07-2.774191834D-11 0.000000000D+00 1.671978478D+04 2.168418755D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30007.626 + 4.591913290D+05-8.945917230D+03 4.479194560D+01-1.442838869D-03 2.485477154D-07 +-2.281320112D-11 8.636858980D-16 0.000000000D+00 5.517597890D+04-2.301122849D+02 +C6H2CL3O3_M 2,4,6, trichloro-BiCyclo-2-hexene-1-one-5-yl-4,6peroxy Janoschek + 3 T07/03 C 6.00H 2.00CL 3.00O 3.00 0.00 0 228.4363800 28950.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30116.917 +-5.226054620D+03 3.954545630D+02-8.457173490D+00 1.953618615D-01-6.684718630D-04 + 1.455261990D-06-1.147425473D-09 0.000000000D+00-1.362358588D+03 6.250038210D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30116.917 +-2.946392520D+04 1.146779633D+03-1.028946930D+01 1.352500184D-01-1.782014123D-04 + 1.187824735D-07-3.179800380D-11 0.000000000D+00-4.739806800D+03 8.099677280D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30116.917 + 5.073400670D+05-9.466321780D+03 4.514078520D+01-1.571321801D-03 2.751591244D-07 +-2.571126213D-11 9.925214480D-16 0.000000000D+00 4.594017660D+04-2.330105262D+02 +1,2,3,4-C6H2CL4_M1,2,3,4-tetrachlorobenzen. Burcat G3B3 HF298=-3.124 kcal + 3 T 4/07 C 6.00H 2.00CL 4.00 0.00 0.00 0 215.8908800 -13070.816 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26319.609 +-3.099474262D+03 2.710772495D+02-5.370620710D+00 1.619280665D-01-6.585142190D-04 + 1.887192465D-06-2.330087634D-09 0.000000000D+00-5.545414510D+03 4.834730120D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26319.609 +-1.029675109D+05 1.766379969D+03-9.441281110D+00 1.048767776D-01-1.266854506D-04 + 7.863638650D-08-1.983551530D-11 0.000000000D+00-1.285482896D+04 8.081551280D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26319.609 + 1.023313505D+06-9.995465270D+03 3.974349070D+01-1.876649004D-03 3.539350120D-07 +-3.579519890D-11 1.499892422D-15 0.000000000D+00 4.706552260D+04-2.056410184D+02 +1,2,3,5-C6H2CL4_M1,2,3,5-tetrachlorobenzen Burcat G3B3 HF298=-4.413 kcal + 3 T 6/07 C 6.00H 2.00CL 4.00 0.00 0.00 0 215.8908800 -18463.992 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26439.119 + 1.634931539D+03-1.717746976D+01 7.240739000D-01 1.015722631D-01-3.310720110D-04 + 9.507638510D-07-1.224334071D-09 0.000000000D+00-5.230343260D+03 2.241579283D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26439.119 +-1.022905074D+05 1.773362979D+03-9.408257790D+00 1.048467514D-01-1.267799950D-04 + 7.877272420D-08-1.988648576D-11 0.000000000D+00-1.354891234D+04 8.085652870D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26439.119 + 1.030946455D+06-9.974757130D+03 3.969639200D+01-1.850385701D-03 3.470846350D-07 +-3.492779200D-11 1.456961291D-15 0.000000000D+00 4.633001340D+04-2.050970479D+02 +C6H2N3O6_M Tri NitroPhenyl Radical HF298=68.5 kcal NIST 94 + 3 T 4/13 C 6.00H 2.00N 3.00O 6.00 0.00 0 212.0967000 286604.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34288.430 + 4.776838170D+03-2.210299027D+02 6.285971700D+00 1.276782799D-01-8.786202200D-04 + 3.772846140D-06-5.736526290D-09 0.000000000D+00 3.117355282D+04 3.831936010D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34288.430 +-2.387982671D+05 4.684306300D+03-2.846676292D+01 1.734631608D-01-1.963224596D-04 + 1.143163432D-07-2.728690627D-11 0.000000000D+00 9.279058520D+03 1.941143979D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34288.430 + 1.690499770D+06-1.777139975D+04 6.102430500D+01-5.920053330D-03 1.258001595D-06 +-1.386813129D-10 6.211238820D-15 0.000000000D+00 1.238223966D+05-3.336376770D+02 +C6H2N3O7_M 2,4,6-trinitrophenol Radical HF298=0.3 kcal NIST 94 + 3 T 7/14 C 6.00H 2.00N 3.00O 7.00 0.00 0 228.0961000 1255.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37195.790 + 3.160006829D+03-1.496434352D+02 5.522464150D+00 1.401588604D-01-8.717904710D-04 + 3.602629780D-06-5.389115790D-09 0.000000000D+00-3.769583460D+03 5.922352900D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37195.790 +-2.510471711D+05 4.840820750D+03-2.885801290D+01 1.826216319D-01-2.076413834D-04 + 1.212003187D-07-2.895737739D-11 0.000000000D+00-2.617638502D+04 1.952199752D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37195.790 + 1.570067995D+06-1.792774877D+04 6.414873260D+01-5.972250750D-03 1.269964324D-06 +-1.400928388D-10 6.278170910D-15 0.000000000D+00 8.911988810D+04-3.517617750D+02 +C6H3_M H2C=C=C=C=C=CH* Burcat G3B3 HF298=173.296+/-2. kcal + 3 T10/11 C 6.00H 3.00 0.00 0.00 0.00 0 75.0880200 725070.464 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20012.275 + 3.813425770D+03-2.778118145D+02 1.089176880D+01-6.349287200D-02 6.089144220D-04 +-1.859026549D-06 2.090433859D-09 0.000000000D+00 8.568799960D+04-1.932887893D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20012.275 + 1.425589253D+05-2.304852234D+03 1.605668231D+01 8.818671530D-03-3.528763890D-06 + 1.289688373D-09-4.786840850D-13 0.000000000D+00 9.566529070D+04-6.143303650D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20012.275 + 3.170235220D+06-1.367492794D+04 3.241722980D+01-2.287621247D-03 4.079464860D-07 +-3.912077900D-11 1.559641469D-15 0.000000000D+00 1.653511831D+05-1.748431191D+02 +C6H3_M H2C=C*-CC-CCH Burcat G3B3 HF298=173.3+/-2. kcal + 3 T10/11 C 6.00H 3.00 0.00 0.00 0.00 0 75.0880200 725087.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20010.568 + 3.777200400D+03-2.751818549D+02 1.081731204D+01-6.246653070D-02 6.018599710D-04 +-1.836057515D-06 2.061687124D-09 0.000000000D+00 8.568190480D+04-1.903597454D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20010.568 + 1.423983158D+05-2.300379861D+03 1.602172174D+01 8.920692290D-03-3.677737040D-06 + 1.396127378D-09-5.084824970D-13 0.000000000D+00 9.564829200D+04-6.124550350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20010.568 + 3.170264440D+06-1.367464180D+04 3.241479950D+01-2.286102456D-03 4.075302460D-07 +-3.906649840D-11 1.556900468D-15 0.000000000D+00 1.653521306D+05-1.748301526D+02 +o-C6H3_M 1,2-Benzyne-3-yl Radical Burcat G3B3 calc HF298=174.214 kcal + 3 A02/05 C 6.00H 3.00 0.00 0.00 0.00 0 75.0880200 728911.376 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.431 + 2.255188640D+03-2.076355841D+02 1.135550949D+01-1.248641059D-01 1.007539583D-03 +-3.233595140D-06 4.121903720D-09 0.000000000D+00 8.658543860D+04-1.720333761D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.431 +-1.638682980D+05 3.311644510D+03-2.393945296D+01 1.138683684D-01-1.382459723D-04 + 8.735113300D-08-2.246734194D-11 0.000000000D+00 7.138519080D+04 1.532915397D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.431 + 2.039571436D+06-1.229599523D+04 3.171025900D+01-2.075422890D-03 3.701029540D-07 +-3.541112950D-11 1.406111847D-15 0.000000000D+00 1.548720980D+05-1.754815572D+02 +1,2,3,C6H3CL3_M 1,2,3-trichlorobenzen. Burcat G3B3 HF298=1.604 kcal + 3 T 4/07 C 6.00H 3.00CL 3.00 0.00 0.00 0 181.4461200 6711.136 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23081.177 + 8.290018270D+02 1.639981840D+01 1.128482375D+00 6.970124680D-02-1.599655765D-04 + 4.700118460D-07-6.274661590D-10 0.000000000D+00-1.939944217D+03 2.159321679D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23081.177 +-1.414985437D+05 2.686647455D+03-1.757409221D+01 1.222536097D-01-1.489140415D-04 + 9.396459390D-08-2.411048616D-11 0.000000000D+00-1.402760033D+04 1.222874835D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23081.177 + 1.896009511D+06-1.303299577D+04 4.117845800D+01-2.243893308D-03 4.047752790D-07 +-3.919683120D-11 1.575591318D-15 0.000000000D+00 6.899915390D+04-2.231169686D+02 +1,3,5-C6H3CL3_M 1,3,5-trichlorobenzen Burcat G3B3 HF298=-1.031 kcal + 3 T 1/06 C 6.00H 3.00CL 3.00 0.00 0.00 0 181.4461200 -4313.704 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23231.036 + 6.030544700D+03-3.133744018D+02 8.233126870D+00-3.610776800D-03 2.709431806D-04 +-8.817152070D-07 1.107749595D-09 0.000000000D+00-2.175430063D+03-9.475641880D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23231.036 +-1.579629951D+05 2.933760561D+03-1.861849626D+01 1.243975331D-01-1.513293898D-04 + 9.534840670D-08-2.442619535D-11 0.000000000D+00-1.658189691D+04 1.276696916D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23231.036 + 1.917431815D+06-1.303663306D+04 4.111079690D+01-2.200826891D-03 3.930770320D-07 +-3.769037820D-11 1.500441257D-15 0.000000000D+00 6.776978510D+04-2.234327765D+02 +C6H3OCL3_M 2,4,6-TRICHLOROPHENOL IR-NIST + Janoschek G3MP2B3 calc + 3 T 6/03 C 6.00H 3.00O 1.00CL 3.00 0.00 0 197.4455200 -189070.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24983.540 +-2.491872482D+03 1.869095116D+02-1.688256093D+00 6.358413620D-02 2.386370369D-04 +-1.622269095D-06 2.761047311D-09 0.000000000D+00-2.632158489D+04 3.746888240D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24983.540 +-1.545485461D+05 2.398119266D+03-1.350917090D+01 1.155295131D-01-1.368663535D-04 + 8.377632710D-08-2.084035729D-11 0.000000000D+00-3.697531890D+04 1.029394740D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24983.540 + 1.895303149D+06-1.278050197D+04 4.263790790D+01-1.651880843D-03 2.522717471D-07 +-2.022333569D-11 6.525371510D-16 0.000000000D+00 4.344307920D+04-2.277204891D+02 +C6H2CL3OOH_M 2-Hydroxy-2,4,6,trichloro-3,5-cyclohexadiene 1-one Janoschek G3MP2B3 + 3 T 7/03 C 6.00H 3.00CL 3.00O 2.00 0.00 0 213.4449200 -277250.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28218.871 +-4.060134540D+03 2.892367144D+02-4.643198420D+00 1.203325483D-01-1.410193194D-04 +-2.119719192D-07 7.512088550D-10 0.000000000D+00-3.764869030D+04 4.876713180D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28218.871 +-2.581287994D+04 5.385987140D+02-4.011368220D+00 1.060314381D-01-1.310800807D-04 + 8.356778750D-08-2.159534718D-11 0.000000000D+00-3.901425790D+04 4.857684860D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28218.871 + 1.835429203D+06-1.297234920D+04 4.623477280D+01-1.977641663D-03 3.340829140D-07 +-3.020999392D-11 1.131071369D-15 0.000000000D+00 3.271118740D+04-2.463226468D+02 +o-C6H3I_M 1,2-Benzyne-3-Iodo Burcat B3LYP/6-311G* HF298=127.8 kcal Wang + 3 A08/05 C 6.00H 3.00I 1.00 0.00 0.00 0 201.9924900 534715.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18092.782 + 2.631400517D+03-1.409341457D+02 6.153104870D+00-9.549205940D-03 2.259341401D-04 +-6.475226980D-07 7.697593400D-10 0.000000000D+00 6.263913580D+04 2.440194890D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18092.782 +-1.217399193D+05 2.561926812D+03-1.784798592D+01 1.068580670D-01-1.307895865D-04 + 8.374708720D-08-2.186241706D-11 0.000000000D+00 5.087815590D+04 1.237848702D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18092.782 + 2.167924481D+06-1.284935417D+04 3.507194750D+01-2.204550395D-03 3.960073200D-07 +-3.814766290D-11 1.524404866D-15 0.000000000D+00 1.340815423D+05-1.901072814D+02 +C6H3N2O4_M 1,3-DinitroBenzene-5-yl C6H3*(NO2)2 HF298=72.2 kcal REF=NIST 94 + 3 T 4/13 C 6.00H 3.00N 2.00O 4.00 0.00 0 167.0991000 302084.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26890.130 + 7.930420760D+03-4.622997560D+02 1.381344008D+01-3.215520810D-02 2.071894937D-04 + 8.892806080D-08-8.234131070D-10 0.000000000D+00 3.467536890D+04-2.667967568D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26890.130 +-2.148421594D+05 4.449834460D+03-3.045097078D+01 1.672293327D-01-1.955994092D-04 + 1.185998058D-07-2.945793348D-11 0.000000000D+00 1.341207321D+04 1.974053981D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26890.130 + 2.264419907D+06-1.799338483D+04 5.432745600D+01-4.952829310D-03 1.014217715D-06 +-1.088355503D-10 4.773628690D-15 0.000000000D+00 1.304829992D+05-3.033475962D+02 +C6H3N3O7_M 2,4,6-tri-niyrophenol Picric acid HF298=-139.5 kJ REF=NIST 94 estim + 3 T02/12 C 6.00H 3.00N 3.00O 7.00 0.00 0 229.1040400 -139500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34661.050 + 6.844630010D+03-4.333170260D+02 1.453056583D+01-3.004253287D-02 3.768782960D-04 +-5.594800190D-07 5.019623230D-12 0.000000000D+00-1.951682980D+04-2.748212683D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34661.050 +-1.833209278D+05 3.920185390D+03-2.771395200D+01 1.877630754D-01-2.178509259D-04 + 1.302938635D-07-3.185483900D-11 0.000000000D+00-3.812870860D+04 1.822419938D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34661.050 + 2.915676349D+06-2.197806148D+04 6.833765430D+01-5.929055730D-03 1.137963066D-06 +-1.148616909D-10 4.771426630D-15 0.000000000D+00 9.789746240D+04-3.859053860D+02 +1,2-C6H4_M o-Benzyne Burcat G3B3 calc HF298=110.2 kcal HF298=115. kcal + 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 461135.376 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14264.819 +-8.553660800D+01-4.459922670D+01 6.952577940D+00-6.722901090D-02 6.304602250D-04 +-2.039130609D-06 2.708919291D-09 0.000000000D+00 5.383182350D+04-9.417340960D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14264.819 +-1.582601802D+05 3.495058470D+03-2.678828058D+01 1.262093085D-01-1.552988540D-04 + 1.003968734D-07-2.644599092D-11 0.000000000D+00 3.858073570D+04 1.659654052D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14264.819 + 3.042561354D+06-1.603660253D+04 3.659180460D+01-2.599588679D-03 4.521517280D-07 +-4.209500090D-11 1.623419669D-15 0.000000000D+00 1.456290723D+05-2.119788160D+02 +1,2-C6H4-_M 1,2-Benzyne anion HF298=400.5+/-1.4 kJ REF=Ruscic ATcT D 2013 + 2 T 3/14 C 6.00H 4.00E 1.00 0.00 0.00 0 76.0965086 400500.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20795.389 + 1.721021785D+05-1.835219826D+03 1.031924427D+01 2.924781702D-02-2.624895495D-05 + 1.407695838D-08-3.392346080D-12 0.000000000D+00 5.503141410D+04-3.110587524D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20795.389 + 3.270654670D+06-1.545113073D+04 3.697280220D+01-2.961530646D-03 5.639159660D-07 +-5.754129580D-11 2.430649407D-15 0.000000000D+00 1.355535089D+05-2.046230476D+02 +1,3-C6H4_M m-Benzyne Burcat G3B3 calc HF298=125.16 kcal; + 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 523690.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.823 +-5.962720340D+02 2.797758598D+01 3.886415400D+00-1.167419326D-02 1.662098723D-04 +-2.359088336D-07 1.022839341D-10 0.000000000D+00 6.113950960D+04 1.007977832D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.823 +-1.005243716D+05 2.758698647D+03-2.381474835D+01 1.227113983D-01-1.543757437D-04 + 1.014679076D-07-2.705773598D-11 0.000000000D+00 4.975238540D+04 1.479404987D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.823 + 2.871198347D+06-1.532729404D+04 3.606217420D+01-2.386081849D-03 4.044516660D-07 +-3.656003320D-11 1.363895828D-15 0.000000000D+00 1.487004355D+05-2.074973304D+02 +1,4-C6H4_M p-Benzyne Burcat G3B3 calc HF298=137.25 kcal + 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 574254.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15146.903 + 1.697563689D+03-1.359925869D+02 8.516286520D+00-7.716810470D-02 6.453008840D-04 +-1.812958141D-06 2.063664871D-09 0.000000000D+00 6.765728980D+04-8.716114740D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15146.903 +-6.355648550D+04 2.026123897D+03-1.917516912D+01 1.139102324D-01-1.456433826D-04 + 9.675797660D-08-2.596090463D-11 0.000000000D+00 5.907119890D+04 1.213434043D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15146.903 + 2.790790247D+06-1.455046813D+04 3.540500760D+01-2.106384760D-03 3.404144250D-07 +-2.904984787D-11 1.010391194D-15 0.000000000D+00 1.502038266D+05-2.020359363D+02 +1,5-C6H4_M 1,5-Hexadiyne-3-ene trans Burcat G3B3 calc HF298=125.025 kcal + 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 523104.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19328.070 + 9.002184010D+03-6.242173290D+02 1.976721262D+01-1.781858151D-01 1.289390285D-03 +-3.794444380D-06 4.320485500D-09 0.000000000D+00 6.260803930D+04-5.567455380D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19328.070 + 1.178727034D+05-1.546770011D+03 7.906751040D+00 3.969530050D-02-4.873543210D-05 + 3.414862790D-08-9.812308930D-12 0.000000000D+00 6.836887590D+04-2.137711717D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19328.070 + 3.923945220D+06-1.635323760D+04 3.613719460D+01-2.261784485D-03 3.564901130D-07 +-2.955934850D-11 9.926730940D-16 0.000000000D+00 1.574204144D+05-2.029390164D+02 +1,5-C6H4_M 1,5 Hexadiyne-3-ene cis Burcat G3B3 calc HF298=125.291 kcal + 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 524217.544 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18842.947 + 2.876882115D+03-1.794563775D+02 7.992367380D+00-3.760668750D-02 3.996716310D-04 +-9.618184040D-07 7.570714680D-10 0.000000000D+00 6.138189830D+04-7.477818120D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18842.947 + 1.597343220D+05-2.102271959D+03 1.005280808D+01 3.592659400D-02-4.545602050D-05 + 3.286039300D-08-9.665665450D-12 0.000000000D+00 7.130932570D+04-3.419793200D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18842.947 + 3.893745370D+06-1.627533278D+04 3.606463850D+01-2.228091237D-03 3.481982620D-07 +-2.852835379D-11 9.417968510D-16 0.000000000D+00 1.570337206D+05-2.023884483D+02 +1,2,3,4,5-C6H4_MHexa-Pentaene H2C=C=C=C=C=CH2 Burcat G3B3 calc HF298=135.818 kcal + 3 A02/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 568262.512 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19359.344 + 6.479585690D+02-5.311225580D+01 4.721125640D+00 1.836610308D-02 1.887637503D-05 + 1.400110423D-07-4.447156080D-10 0.000000000D+00 6.619094090D+04 3.513642240D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19359.344 + 7.378373270D+04-8.271023420D+02 4.827160750D+00 4.192678500D-02-4.599308060D-05 + 3.000914383D-08-8.354356950D-12 0.000000000D+00 7.035410310D+04-3.299872030D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19359.344 + 3.995758370D+06-1.742271231D+04 3.759585500D+01-2.996036633D-03 5.395204150D-07 +-5.214311760D-11 2.091830619D-15 0.000000000D+00 1.689403716D+05-2.147047773D+02 +C6H4_M 1,2,3-Hexatriene-5-yne H2C=C=C=C-CCH Burcat G3B3 calc HF298=133.773 kcal + 3 A03/05 C 6.00H 4.00 0.00 0.00 0.00 0 76.0959600 559706.232 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19171.589 +-5.797433990D+02 5.047626650D+01 2.236054295D+00 3.061101255D-02 3.869162170D-05 +-9.965187960D-08-6.880149980D-12 0.000000000D+00 6.485984450D+04 1.658089671D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19171.589 + 1.028939981D+05-1.325077373D+03 7.034806180D+00 4.002818030D-02-4.748166150D-05 + 3.281663780D-08-9.428641990D-12 0.000000000D+00 7.169421030D+04-1.494095804D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19171.589 + 3.949219980D+06-1.680736702D+04 3.680440010D+01-2.602180443D-03 4.416292400D-07 +-4.006832460D-11 1.503790067D-15 0.000000000D+00 1.643877079D+05-2.068777400D+02 +o-C6H4CLO_M Radical ortho-Chlorophenoxy Radical Burcat G3B3 HF298=7.862 kcal + 3 T 9/07 C 6.00H 4.00CL 1.00O 1.00 0.00 0 127.5480600 32894.608 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19309.524 + 1.134421063D+03-5.526687580D+01 4.519282720D+00 2.846399398D-03 1.920141038D-04 +-4.969448880D-07 5.295270650D-10 0.000000000D+00 1.841073044D+03 9.509454420D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19309.524 +-1.880410899D+05 3.829631630D+03-2.781120660D+01 1.450478099D-01-1.778220260D-04 + 1.134102914D-07-2.940654985D-11 0.000000000D+00-1.528830072D+04 1.754188462D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19309.524 + 2.710726656D+06-1.609915651D+04 4.266735970D+01-2.640290133D-03 4.631109230D-07 +-4.353888920D-11 1.697523445D-15 0.000000000D+00 9.169257140D+04-2.408978334D+02 +C6H4CLO_M Radical 6 chloro-1-one-2-yl-cyclohexa-2-4-diene R. Janoschek + 3 T06/03 C 6.00H 4.00CL 1.00O 1.00 0.00 0 127.5480600 225910.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.351 + 2.144610719D+03-1.280610372D+02 7.013310820D+00-1.602506356D-02 2.835742643D-04 +-7.571790550D-07 8.598977910D-10 0.000000000D+00 2.512166917D+04 3.548423680D-02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.351 +-1.357292823D+05 3.043039626D+03-2.249346756D+01 1.308300344D-01-1.596490700D-04 + 1.021373031D-07-2.666139220D-11 0.000000000D+00 1.148999784D+04 1.480604007D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20599.351 + 2.863130272D+06-1.648975979D+04 4.305566100D+01-2.816503706D-03 5.047704780D-07 +-4.851429290D-11 1.934352964D-15 0.000000000D+00 1.175199716D+05-2.418045822D+02 +C6H4CL2_M o-Dichlorobenzene HF298=28.46 kJ Burcat G3B3 Calc + 3 T12/05 C 6.00H 4.00CL 2.00 0.00 0.00 0 147.0013600 28463.752 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19932.539 + 1.881017069D+03-9.582011300D+01 5.113785610D+00 5.729623250D-04 2.305303817D-04 +-7.139426440D-07 9.082774620D-10 0.000000000D+00 1.378735044D+03 6.514948050D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19932.539 +-1.829500754D+05 3.671432690D+03-2.606839353D+01 1.404953897D-01-1.722306367D-04 + 1.100096596D-07-2.857924615D-11 0.000000000D+00-1.526312680D+04 1.665021761D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19932.539 + 2.763160547D+06-1.607558111D+04 4.263267560D+01-2.622206379D-03 4.584980280D-07 +-4.296027500D-11 1.669015579D-15 0.000000000D+00 9.118217860D+04-2.400299489D+02 +C6H4CL2_M m-Dichlorobenzene HF298=22.656 kJ Burcat G3B3 calc + 3 T12/05 C 6.00H 4.00CL 2.00 0.00 0.00 0 147.0013600 22656.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20005.370 + 2.148924732D+03-9.568604870D+01 4.582495400D+00 9.843147530D-03 1.796011126D-04 +-6.058449640D-07 8.513302420D-10 0.000000000D+00 6.918692920D+02 7.679502530D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20005.370 +-1.850482919D+05 3.708867880D+03-2.624038039D+01 1.412575848D-01-1.736647684D-04 + 1.111808985D-07-2.893385149D-11 0.000000000D+00-1.615399562D+04 1.668941519D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20005.370 + 2.761460051D+06-1.600363784D+04 4.252889640D+01-2.568665253D-03 4.449284350D-07 +-4.126507330D-11 1.585708939D-15 0.000000000D+00 9.008741430D+04-2.397748377D+02 +C6H4CL2_M p-Dichlorobenzene HF298=23.1 kJ Burcat G3B3 + 3 T12/05 C 6.00H 4.00CL 2.00 0.00 0.00 0 147.0013600 23104.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20049.036 +-4.555680080D+03 2.895167658D+02-3.078481049D+00 8.291881870D-02-1.928713971D-04 + 3.799486980D-07-2.192458526D-10 0.000000000D+00-5.897853240D+02 4.005855730D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20049.036 +-1.872055829D+05 3.712375700D+03-2.613841674D+01 1.406781784D-01-1.725574289D-04 + 1.102616673D-07-2.864949833D-11 0.000000000D+00-1.614012176D+04 1.657533615D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20049.036 + 2.770898000D+06-1.604292919D+04 4.257087670D+01-2.588823104D-03 4.499165800D-07 +-4.188328950D-11 1.616039224D-15 0.000000000D+00 9.038355040D+04-2.407814758D+02 +2,4-C6H4CL2O_M cis(Z) 2,4-Dichlorophenol Burcat G3B3 HF298=-37.765 kcal + 3 T 1/06 C 6.00H 4.00CL 2.00O 1.00 0.00 0 163.0007600 -158008.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21792.914 +-1.026751152D+03 6.236090960D+01 2.814454603D+00-1.032784291D-02 5.735754270D-04 +-2.237531913D-06 3.100233947D-09 0.000000000D+00-2.183512406D+04 1.923509758D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21792.914 +-1.607541573D+05 2.985400886D+03-2.172741999D+01 1.394516337D-01-1.713736586D-04 + 1.082892069D-07-2.766667341D-11 0.000000000D+00-3.495978110D+04 1.418230689D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21792.914 + 2.255807529D+06-1.434853017D+04 4.354665050D+01-1.932807638D-03 3.002943198D-07 +-2.448415010D-11 8.048149930D-16 0.000000000D+00 5.693376070D+04-2.404647274D+02 +2,4-C6H4CL2O_M trans(E) 2,4-Dichlorophenol Burcat G3B3 HF298=-34.751 kcal + 3 T 1/06 C 6.00H 4.00CL 2.00O 1.00 0.00 0 163.0007600 -145398.184 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22582.329 +-5.868108490D+03 4.069977570D+02-6.576669280D+00 1.090170191D-01-1.190468435D-04 +-2.706299954D-07 8.406686320D-10 0.000000000D+00-2.151120596D+04 5.672364820D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22582.329 +-1.415969917D+05 2.398785830D+03-1.563754673D+01 1.184603372D-01-1.410206819D-04 + 8.761961410D-08-2.217373632D-11 0.000000000D+00-3.114914761D+04 1.109339997D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22582.329 + 2.850255382D+06-1.593578009D+04 4.453386200D+01-2.284267996D-03 3.722831780D-07 +-3.233392980D-11 1.156465970D-15 0.000000000D+00 6.904131330D+04-2.478322910D+02 +o-C6H4I_M 1,2-Iodobenzene Radical Wang CCSD(T) HF298=102.1 kcal + 3 A08/05 C 6.00H 4.00I 1.00 0.00 0.00 0 203.0004300 427186.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18009.747 + 2.356822074D+03-9.902082460D+01 4.172078610D+00 3.097858697D-02-1.424311151D-04 + 7.852461580D-07-1.218340024D-09 0.000000000D+00 4.960880270D+04 1.013112997D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18009.747 +-1.942475766D+05 4.070618080D+03-2.907256703D+01 1.415206477D-01-1.755267119D-04 + 1.134019412D-07-2.976093100D-11 0.000000000D+00 3.125272197D+04 1.845321056D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18009.747 + 2.704565387D+06-1.542145060D+04 3.925305270D+01-2.491184021D-03 4.327009860D-07 +-4.054989460D-11 1.614904728D-15 0.000000000D+00 1.362332474D+05-2.190815645D+02 +o-C6H4I2_M 1,2-Diiodobenzene Burcat MOPAC PM3 calc HF298=252+/-5.9 kJ Cox Pilcher + 3 A08/05 C 6.00H 4.00I 2.00 0.00 0.00 0 329.9049000 248950.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21777.803 +-3.969034050D+02 5.274548090D+01 5.846409970D-01 9.761804240D-02-5.138039010D-04 + 1.862208201D-06-2.591005990D-09 0.000000000D+00 2.719500096D+04 2.572790125D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21777.803 +-6.177364020D+04 1.194264590D+03-4.872137120D+00 6.485615180D-02-5.364060310D-05 + 2.356386957D-08-4.379834660D-12 0.000000000D+00 2.192939172D+04 6.079754310D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21777.803 + 3.554426670D+06-1.965641220D+04 4.633201720D+01-4.361688050D-03 8.822379780D-07 +-9.483317710D-11 4.188827750D-15 0.000000000D+00 1.398453210D+05-2.632041533D+02 +m-C6H4I2_M 1,3-Diiodobenzene Burcat MOPAC PM3 calc HF298=243.5 kJ NIST 94. + 3 A08/05 C 6.00H 4.00I 2.00 0.00 0.00 0 329.9049000 243508.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22195.574 +-3.846147930D+02 6.629796030D+01-2.881494221D-01 1.103253455D-01-5.751228190D-04 + 1.968938742D-06-2.521181503D-09 0.000000000D+00 2.646504725D+04 2.838407313D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22195.574 +-2.146056948D+05 4.220566260D+03-2.754065510D+01 1.443329802D-01-1.779681428D-04 + 1.142905657D-07-2.982988136D-11 0.000000000D+00 7.676992050D+03 1.800746426D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22195.574 + 2.738901276D+06-1.571760536D+04 4.240829730D+01-2.540652080D-03 4.413434100D-07 +-4.103821410D-11 1.580718044D-15 0.000000000D+00 1.149931529D+05-2.332554626D+02 +p-C6H4I2_M 1,4-Diiodobenzene Burcat MOPAC PM3 calc HF298=243.5 kJ NIST 94 + 3 A02/05 C 6.00H 4.00I 2.00 0.00 0.00 0 329.9049000 242700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21976.466 +-4.594013370D+02 4.374104190D+01 1.721865598D+00 7.259764600D-02-2.774123494D-04 + 8.343576900D-07-8.951162650D-10 0.000000000D+00 2.642690516D+04 1.941783134D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21976.466 +-1.765950300D+05 3.396985580D+03-2.045707746D+01 1.148559137D-01-1.264136793D-04 + 7.458462080D-08-1.843170223D-11 0.000000000D+00 1.121543480D+04 1.416971986D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21976.466 + 2.361305920D+06-1.641027810D+04 4.446443290D+01-3.739758320D-03 7.612640750D-07 +-8.213611480D-11 3.635553260D-15 0.000000000D+00 1.175413656D+05-2.500147358D+02 +C6H4NO2_M m-nitrobenzene radical HF298=75.9 kcal NIST 94 + 3 T 7/14 C 6.00H 4.00N 1.00O 2.00 0.00 0 122.1015000 317565.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20280.085 + 3.511457590D+03-2.062984589D+02 8.757444120D+00-2.623911148D-02 2.227725489D-04 +-2.087038946D-07-1.543370014D-10 0.000000000D+00 3.645204280D+04-6.867215370D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20280.085 +-2.223880622D+05 4.694340350D+03-3.417617420D+01 1.639361760D-01-1.976055825D-04 + 1.240288539D-07-3.176322770D-11 0.000000000D+00 1.512069392D+04 2.117243585D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20280.085 + 2.955348017D+06-1.831747340D+04 4.744329730D+01-3.850699770D-03 7.324600010D-07 +-7.402034260D-11 3.085941497D-15 0.000000000D+00 1.380921493D+05-2.714620215D+02 +C6H4N2O4_M 1,3-Dinitrobenzene HF298=12.4 kcal NIST 94 & Pitz THERM 2004 + 3 T 4/13 C 6.00H 4.00N 2.00O 4.00 0.00 0 168.1070400 51881.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26915.276 + 7.091968490D+03-4.024143890D+02 1.217193370D+01-1.039487737D-02 5.591305250D-05 + 5.908144750D-07-1.425716902D-09 0.000000000D+00 4.389273990D+03-2.218998376D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26915.276 +-2.730791387D+05 5.548239620D+03-3.812427150D+01 1.903502703D-01-2.240596046D-04 + 1.371830084D-07-3.437858080D-11 0.000000000D+00-2.165669625D+04 2.366499771D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26915.276 + 3.165373400D+06-2.138282972D+04 5.880548400D+01-5.287956280D-03 1.051347855D-06 +-1.101751054D-10 4.738288620D-15 0.000000000D+00 1.211139983D+05-3.378775810D+02 +C6H4N4O2_M 4-Nitrophenyl azide O2N-C6H4-N3 Finch et al Thermochim Acta 298,(1997) + 3 A12/04 C 6.00H 4.00N 4.00O 2.00 0.00 0 164.1217200 389700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28254.171 +-1.892369502D+03 2.534102470D+01 5.216290420D+00 1.516709242D-02 3.093965647D-04 +-1.139712401D-06 1.557446409D-09 0.000000000D+00 4.328556190D+04 9.648715920D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28254.171 +-1.351462847D+05 2.799992892D+03-1.911395041D+01 1.414643427D-01-1.615750014D-04 + 9.763268870D-08-2.444031176D-11 0.000000000D+00 3.112063623D+04 1.322587879D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28254.171 + 3.294128130D+06-2.140222002D+04 5.927020420D+01-5.527829130D-03 1.110788370D-06 +-1.175601926D-10 5.103212460D-15 0.000000000D+00 1.621646886D+05-3.395660060D+02 +C6H4O2_M Benzoquinone O=C6H4=O Burcat G3B3 HF298=-29.034+/-2 kcal + 3 T11/10 C 6.00H 4.00O 2.00 0.00 0.00 0 108.0947600 -121478.256 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18834.905 +-7.504079230D+02 1.163676018D+00 5.306463130D+00-2.865820864D-02 4.666930690D-04 +-1.547932806D-06 2.020606151D-09 0.000000000D+00-1.693278385D+04 5.838413220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18834.905 +-1.319694225D+05 2.795342365D+03-2.064452513D+01 1.197441207D-01-1.387376991D-04 + 8.515962110D-08-2.152158956D-11 0.000000000D+00-2.907923208D+04 1.345557282D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18834.905 + 3.186944600D+06-1.785111659D+04 4.396406370D+01-3.161285700D-03 5.793982900D-07 +-5.703380070D-11 2.330602587D-15 0.000000000D+00 8.426482940D+04-2.544601649D+02 +C6H5_M Hexa-1,3-diene-5-yin-1-yl radical HF298=140.5 kcal NIST94 + 3 T02/13 C 6.00H 5.00 0.00 0.00 0.00 0 77.1039000 587852.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19369.070 + 1.768087073D+03-1.127062340D+02 5.808653810D+00 2.555583649D-03 1.253932907D-04 +-1.878887314D-07 2.759923520D-11 0.000000000D+00 6.875849950D+04 1.862867959D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19369.070 + 4.578204530D+03 6.066284660D+02-6.677576640D+00 8.236658440D-02-1.027437019D-04 + 6.925950160D-08-1.902720287D-11 0.000000000D+00 6.637080280D+04 5.958414120D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19369.070 + 4.295145740D+06-1.868931574D+04 4.047183530D+01-2.686708145D-03 4.335607930D-07 +-3.699519740D-11 1.288569198D-15 0.000000000D+00 1.784562701D+05-2.314567478D+02 +C6H5_M phenyl radical HF298=337.3+/-0.6 kJ REF=ATcT B + 3 T07/10 C 6.00H 5.00 0.00 0.00 0.00 0 77.1039000 337300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13591.060 + 3.024955039D+03-2.125875225D+02 9.847118170D+00-7.754027890D-02 4.757553840D-04 +-9.789078820D-07 9.101885860D-10 0.000000000D+00 3.961143140D+04-1.352706791D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13591.060 +-2.144995227D+05 5.042020190D+03-4.048985580D+01 1.711811666D-01-2.167271301D-04 + 1.429022847D-07-3.820048240D-11 0.000000000D+00 1.723478848D+04 2.382214011D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13591.060 + 3.202979860D+06-1.803790216D+04 4.089337660D+01-3.058045036D-03 5.425375940D-07 +-5.146380620D-11 2.020660732D-15 0.000000000D+00 1.414938107D+05-2.416202332D+02 +C6H5+_M phenyl cation HF298=1143.+/-1.0 kJ REF=ATcT B + 2 T07/10 C 6.00H 5.00E -1.00 0.00 0.00 0 77.1033514 1143000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15312.510 +-1.852814293D+05 4.005388630D+03-3.095488611D+01 1.459339704D-01-1.844710077D-04 + 1.217573937D-07-3.253183220D-11 0.000000000D+00 1.181754162D+05 1.872105525D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15312.510 + 3.656455320D+06-1.804371645D+04 4.014944800D+01-2.590637600D-03 4.162370340D-07 +-3.525544940D-11 1.214290191D-15 0.000000000D+00 2.397974163D+05-2.355437499D+02 +C6H5+_M triplet HF298=1245.87+/-3.18 kJ Ruscic ATcT D 2013 + 2 T 7/15 C 6.00H 5.00E -1.00 0.00 0.00 0 77.1033514 1245870.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15312.510 + 3.619183370D+05-2.504026705D+03 9.902327490D-02 6.994153510D-02-8.379957540D-05 + 5.318540490D-08-1.372499370D-11 0.000000000D+00 1.628272127D+05 1.137294671D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15312.510 + 4.053559160D+06-1.903745135D+04 4.111019240D+01-3.051556578D-03 5.325992560D-07 +-5.001068920D-11 1.953551765D-15 0.000000000D+00 2.586658212D+05-2.414693715D+02 +C6H5-_M phenyl anion HF298=225.8+/-0.5 kJ REF=ATcT B + 2 T07/10 C 6.00H 5.00E 1.00 0.00 0.00 0 77.1044486 225800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14172.355 +-1.985708697D+05 4.578106060D+03-3.606861850D+01 1.568634310D-01-1.951882792D-04 + 1.274225319D-07-3.387703950D-11 0.000000000D+00 5.677559960D+03 2.147331750D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14172.355 + 3.300233310D+06-1.834230606D+04 4.130080170D+01-3.267142030D-03 5.957806600D-07 +-5.815809830D-11 2.351684921D-15 0.000000000D+00 1.300337692D+05-2.446245970D+02 +C6H5_M FULVENYL RAD 5-methylene-2,4-cyclopentadiene-6-yl Burcat G3B3 calc. + 3 A03/05 C 6.00H 5.00 0.00 0.00 0.00 0 77.1039000 467315.144 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15482.080 + 3.316824940D+02 3.067784772D+01 1.559755915D+00 5.030568540D-02-3.760171460D-04 + 1.877013617D-06-2.896337136D-09 0.000000000D+00 5.430221740D+04 1.786704158D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15482.080 +-7.895043780D+04 2.737462944D+03-2.572895694D+01 1.363473241D-01-1.755169258D-04 + 1.176781474D-07-3.184489360D-11 0.000000000D+00 4.328704950D+04 1.573216340D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15482.080 + 3.604871840D+06-1.778066099D+04 3.987599320D+01-2.461168974D-03 3.844976950D-07 +-3.134854600D-11 1.023613387D-15 0.000000000D+00 1.569287298D+05-2.324047186D+02 +C6H5_M Fulvenyl-2-yl HF298=117.2+/-12.3 kcal REF=Melius A72B + 3 T11/15 C 6.00H 5.00 0.00 0.00 0.00 0 77.1039000 490364.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 452479.651 + 2.558594810D+03-1.340301938D+02 6.332070490D+00-1.776846027D-02 1.202499233D-04 + 2.390359553D-07-8.207815820D-10 0.000000000D+00 5.750518380D+04 3.151003796D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 452479.651 +-2.563704721D+04 1.874397329D+03-2.120711369D+01 1.302579302D-01-1.721601810D-04 + 1.180237840D-07-3.255591950D-11 0.000000000D+00 5.004794690D+04 1.321664631D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 452479.651 + 3.093186709D+06-1.653206524D+04 3.992293680D+01-2.703787717D-03 4.686345890D-07 +-4.329580100D-11 1.651064641D-15 0.000000000D+00 1.511272354D+05-2.290884057D+02 +C6H5Br_M Bromobenzen HF298=104.9+/-1.3 kJ REF=ATCT B + 3 T 7/10 C 6.00H 5.00BR 1.00 0.00 0.00 0 157.0079000 104900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17432.668 +-1.793142056D+03 1.661797839D+02-1.757374988D+00 8.422057560D-02-4.024629630D-04 + 1.422238815D-06-1.788036771D-09 0.000000000D+00 1.003319802D+04 3.336868860D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17432.668 +-2.478825107D+05 5.060575610D+03-3.637234980D+01 1.631320788D-01-2.013462497D-04 + 1.299885515D-07-3.412250080D-11 0.000000000D+00-1.191620797D+04 2.211054729D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17432.668 + 3.619625490D+06-1.904352840D+04 4.403063290D+01-2.976862941D-03 5.066786590D-07 +-4.605209780D-11 1.729758050D-15 0.000000000D+00 1.195075353D+05-2.564727173D+02 +C6H5Br+_M Bromobenzen Cation HF298=979.957+/-1.22 kJ ATcT C 2011 + 2 T 9/11 C 6.00H 5.00BR 1.00E -1.00 0.00 0 157.0073514 979957.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17993.066 + 2.507513440D+05-7.700378580D+02-8.500573000D+00 9.606210100D-02-1.134212473D-04 + 7.030285710D-08-1.774347784D-11 0.000000000D+00 1.222257547D+05 6.327553720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17993.066 + 3.946562730D+06-1.958699261D+04 4.451949250D+01-3.215612520D-03 5.689704620D-07 +-5.419527520D-11 2.148065412D-15 0.000000000D+00 2.285666746D+05-2.586446003D+02 +o-C6H5BrO_M cis(Z) 2-bromophenol Burcat G3B3 HF298=-20.04 kcal V3=5.2 kcal + 3 T 1/06 C 6.00H 5.00BR 1.00O 1.00 0.00 0 173.0073000 -83847.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19051.094 + 2.946458721D+02 2.641670517D+00 3.767372000D+00-1.264022737D-02 3.799393780D-04 +-1.149813072D-06 1.327177788D-09 0.000000000D+00-1.236598086D+04 1.518632425D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19051.094 +-2.025430976D+05 4.054916940D+03-3.070513228D+01 1.588163408D-01-1.958704865D-04 + 1.249731173D-07-3.228286480D-11 0.000000000D+00-3.027245654D+04 1.899277350D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19051.094 + 3.085623982D+06-1.735702258D+04 4.508145340D+01-2.366971768D-03 3.695297330D-07 +-3.026347922D-11 9.992572700D-16 0.000000000D+00 8.510995300D+04-2.566951761D+02 +o-C6H5BrO_M trans (E) 2-bromophenol Burcat G3B3 HF298=-16.78 kcal V3=2.01 kcal + 3 T 2/06 C 6.00H 5.00BR 1.00O 1.00 0.00 0 173.0073000 -70207.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19968.366 +-5.446747570D+03 3.996474290D+02-6.758259720D+00 1.175713971D-01-3.460653100D-04 + 8.028446440D-07-7.765060840D-10 0.000000000D+00-1.211180948D+04 5.748358620D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19968.366 +-1.986585311D+05 3.691355200D+03-2.566376824D+01 1.404121855D-01-1.690904766D-04 + 1.068041709D-07-2.748294902D-11 0.000000000D+00-2.743554909D+04 1.651432062D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19968.366 + 3.701776100D+06-1.895123233D+04 4.600239450D+01-2.675515665D-03 4.297484880D-07 +-3.658584440D-11 1.274209844D-15 0.000000000D+00 9.745862970D+04-2.635313594D+02 +C6H5CL_M Chlorobenzen Burcat G3B3 HF298=52.29 kJ + 3 T 1/06 C 6.00H 5.00CL 1.00 0.00 0.00 0 112.5566000 52287.448 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16908.468 +-9.282753830D+02 7.222128700D+01 1.915607276D+00 2.057205546D-02 5.536401100D-05 +-1.105604747D-07 2.021407818D-10 0.000000000D+00 4.031628110D+03 1.902771832D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16908.468 +-2.277794482D+05 4.745196840D+03-3.515937420D+01 1.605464730D-01-1.982681030D-04 + 1.280671632D-07-3.363235510D-11 0.000000000D+00-1.665003660D+04 2.125277023D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16908.468 + 3.613237850D+06-1.907443444D+04 4.405521000D+01-2.987302263D-03 5.091099800D-07 +-4.634361260D-11 1.743784952D-15 0.000000000D+00 1.133259538D+05-2.581252362D+02 +C6H5CL+_M Chlorobenzen Cation HF298=934.796+/-0.6 ATcT C 2011 + 2 T 9/11 C 6.00H 5.00CL 1.00E -1.00 0.00 0 112.5560514 934796.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17590.904 + 2.591586125D+05-9.341403990D+02-7.909113230D+00 9.487140880D-02-1.120880705D-04 + 6.952087220D-08-1.755567861D-11 0.000000000D+00 1.176236111D+05 5.843718590D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17590.904 + 3.940205950D+06-1.960438329D+04 4.453052800D+01-3.219559810D-03 5.697766640D-07 +-5.428261050D-11 2.151945925D-15 0.000000000D+00 2.232095772D+05-2.600684362D+02 +o-C6H5CLO_M cis(Z) 2-chlorophenol o-C6H4ClO Burcat G3B3 HF298=-31.296 kcal + 3 T 1/06 C 6.00H 5.00CL 1.00O 1.00 0.00 0 128.5560000 -130942.464 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18729.153 +-1.108186637D+03 5.383978320D+01 3.910153360D+00-3.523676850D-02 6.105233230D-04 +-2.068810898D-06 2.662101571D-09 0.000000000D+00-1.820741061D+04 1.539637532D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18729.153 +-1.927984147D+05 3.881599700D+03-3.003195258D+01 1.576614548D-01-1.950122193D-04 + 1.247333573D-07-3.228277170D-11 0.000000000D+00-3.507297420D+04 1.847344650D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18729.153 + 3.102784321D+06-1.736408398D+04 4.500960560D+01-2.320896689D-03 3.569881380D-07 +-2.864603782D-11 9.184582600D-16 0.000000000D+00 7.954290340D+04-2.574179873D+02 +o-C6H5CLO_M Trans(E) 2-chlorophenol o-C6H4ClO Burcat G3B3 HF298=-28.163 kcal + 3 T 1/06 C 6.00H 5.00CL 1.00O 1.00 0.00 0 128.5560000 -117833.992 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19499.890 +-5.547033550D+03 3.731469250D+02-4.875774790D+00 7.700765290D-02-4.014620890D-05 +-2.254984344D-07 5.476076170D-10 0.000000000D+00-1.773728306D+04 5.039720230D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19499.890 +-1.730328153D+05 3.284723290D+03-2.389331744D+01 1.365151555D-01-1.644163239D-04 + 1.038845850D-07-2.673907081D-11 0.000000000D+00-3.115141716D+04 1.535577741D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19499.890 + 3.698083200D+06-1.896164065D+04 4.601000250D+01-2.678918262D-03 4.306093170D-07 +-3.669739740D-11 1.279937252D-15 0.000000000D+00 9.176912650D+04-2.649021124D+02 +C6H5CLO_M 2,4-cyclohexadiene-6 chloro-1-one Janoschek G3MP2B3 Calc + 3 T06/03 C 6.00H 5.00CL 1.00O 1.00 0.00 0 128.5560000 -35750.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20479.871 + 3.302254110D+03-2.089679372D+02 9.137923310D+00-4.279117110D-02 4.366639980D-04 +-1.181910863D-06 1.358071935D-09 0.000000000D+00-6.074540750D+03-9.216656510D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20479.871 +-1.953380426D+05 4.112897290D+03-2.982322122D+01 1.521707966D-01-1.845977706D-04 + 1.178344569D-07-3.071527633D-11 0.000000000D+00-2.484768397D+04 1.868605438D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20479.871 + 3.737950090D+06-1.999306170D+04 4.782779900D+01-3.318713270D-03 5.858376200D-07 +-5.544363280D-11 2.176541314D-15 0.000000000D+00 1.072985195D+05-2.771580399D+02 +C6H5CLO_M 2,5-cyclohexadiene-6 chloro-1-one Janoschek J. Mol. Struct. 2003 + 3 T06/03 C 6.00H 5.00CL 1.00O 1.00 0.00 0 128.5560000 -55870.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20346.574 +-3.422149000D+03 2.439546596D+02-2.920457481D+00 9.579169950D-02-3.403588790D-04 + 9.967841310D-07-1.118635311D-09 0.000000000D+00-9.941143120D+03 3.913540580D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20346.574 +-2.016606735D+05 3.964261100D+03-2.733469812D+01 1.420197089D-01-1.675766013D-04 + 1.049309879D-07-2.700799741D-11 0.000000000D+00-2.685928766D+04 1.738537283D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20346.574 + 3.798603010D+06-2.043279987D+04 4.847620940D+01-3.656425680D-03 6.719528290D-07 +-6.624861570D-11 2.709252929D-15 0.000000000D+00 1.074613789D+05-2.824281378D+02 +C6H5F_M Fluorobenzen HF298=-115.4+/-1.0 kJ REF=ATcT B + 3 T 7/10 C 6.00H 5.00F 1.00 0.00 0.00 0 96.1023032 -115400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15963.152 + 6.568871640D+02-5.172058620D+01 5.847952810D+00-3.835118690D-02 4.077285850D-04 +-1.105444932D-06 1.302777077D-09 0.000000000D+00-1.564323016D+04 3.337906320D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15963.152 +-2.090651001D+05 4.507930460D+03-3.475837390D+01 1.589390334D-01-1.952163022D-04 + 1.255413611D-07-3.285902260D-11 0.000000000D+00-3.547391826D+04 2.085123207D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15963.152 + 3.639587630D+06-1.938298112D+04 4.428711090D+01-3.081497342D-03 5.302967630D-07 +-4.881581060D-11 1.860224775D-15 0.000000000D+00 9.494858697D+04-2.616857265D+02 +C6H5F+_M Fluorobenzen Cation HF298=779.76+/-1. kJ ATcT C 2011 + 2 T 9/11 C 6.00H 5.00F 1.00E -1.00 0.00 0 96.1017546 779760.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16866.210 + 2.249348703D+05-6.058662390D+02-9.528676070D+00 9.715811790D-02-1.134414102D-04 + 6.972233510D-08-1.749072877D-11 0.000000000D+00 9.738477520D+04 6.668455360D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16866.210 + 3.980720760D+06-1.992186200D+04 4.474886950D+01-3.302481590D-03 5.874836340D-07 +-5.626583870D-11 2.242327240D-15 0.000000000D+00 2.064599116D+05-2.633571076D+02 +C6H5I_M Iodobenzen HF298=161.9+/-1.0 kJ REF=ATcT B + 3 T 7/10 C 6.00H 5.00I 1.00 0.00 0.00 0 204.0083700 161900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18083.338 + 1.085844074D+03-6.606716130D+00 1.717765232D+00 5.983243840D-02-3.220001030D-04 + 1.359479119D-06-1.912966327D-09 0.000000000D+00 1.739915362D+04 1.871925321D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18083.338 +-2.090788110D+05 4.409944680D+03-3.189494360D+01 1.507148593D-01-1.838159773D-04 + 1.181161606D-07-3.101464349D-11 0.000000000D+00-2.139457993D+03 1.978831048D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18083.338 + 3.483014130D+06-1.903783108D+04 4.469892310D+01-3.401948050D-03 6.227640630D-07 +-6.108432290D-11 2.483349996D-15 0.000000000D+00 1.258499742D+05-2.592747418D+02 +C6H5I+_M Iodobenzen Cation HF298=1013.62+/-1. kJ ATcT C 2011 + 2 T 97/1 C 6.00H 5.00I 1.00E -1.00 0.00 0 204.0078214 1013620.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18403.948 + 2.721125951D+05-1.017169192D+03-7.149623310D+00 9.312767690D-02-1.099795215D-04 + 6.825008370D-08-1.725377848D-11 0.000000000D+00 1.274552190D+05 5.667228410D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18403.948 + 3.915407810D+06-1.950566187D+04 4.457435000D+01-3.263530840D-03 5.830385990D-07 +-5.606550040D-11 2.242808358D-15 0.000000000D+00 2.320552739D+05-2.577264717D+02 +C6H5NO_M Nitrosobenzene Burcat G3B3 HF298=47.341 kcal V(3)=6.45 kcal calcd. + 3 T 2/06 C 6.00H 5.00N 1.00O 1.00 0.00 0 107.1100400 198074.744 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18655.481 +-4.588501660D+02 6.702032240D+01 8.648228300D-01 5.507676650D-02-2.068121373D-04 + 8.643215460D-07-1.176507436D-09 0.000000000D+00 2.140687128D+04 2.278455073D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18655.481 +-2.862857560D+05 5.639116180D+03-3.980498780D+01 1.758117866D-01-2.107753637D-04 + 1.315310506D-07-3.347432080D-11 0.000000000D+00-3.595203090D+03 2.399829129D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18655.481 + 2.721319905D+06-1.752498090D+04 4.568076990D+01-2.604449229D-03 4.007527280D-07 +-3.360590640D-11 1.188788655D-15 0.000000000D+00 1.189507001D+05-2.638778897D+02 +C6H5NO2_M Picolinic acid 2-Pyridyne carboxylic acid HF298=-233.5+/-8. kJ G3B3 + 3 T 9/14 C 6.00H 5.00N 1.00O 2.00 0.00 0 123.1094400 -233521.592 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20563.983 + 3.413619370D+03-2.285878257D+02 9.332571670D+00-3.933359600D-02 3.594923780D-04 +-7.526451730D-07 6.705186800D-10 0.000000000D+00-2.980598499D+04-9.337828050D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20563.983 +-2.525461548D+05 5.305361470D+03-3.924544990D+01 1.843855405D-01-2.278375240D-04 + 1.461485787D-07-3.805119020D-11 0.000000000D+00-5.391313790D+04 2.374036119D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20563.983 + 3.650820450D+06-2.035364716D+04 5.021348690D+01-3.639515360D-03 6.388846090D-07 +-5.954833640D-11 2.289517351D-15 0.000000000D+00 8.457250500D+04-2.912546322D+02 +C6H5O_M phenyox radical HF298=61.56 kJ REF=Burcat G3B3 + 3 T11/10 C 6.00H 5.00O 1.00 0.00 0.00 0 93.1033000 61560.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16880.045 + 2.766807727D+03-1.973205690D+02 9.471841560D+00-7.936237020D-02 6.836220880D-04 +-1.997695764D-06 2.471685765D-09 0.000000000D+00 6.002392180D+03-1.097043710D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16880.045 +-1.518911236D+05 3.755872490D+03-3.157845240D+01 1.581578580D-01-2.010675024D-04 + 1.330660417D-07-3.567643620D-11 0.000000000D+00-1.058917598D+04 1.898704490D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16880.045 + 3.154118671D+06-1.795416791D+04 4.387027280D+01-3.059499499D-03 5.445663450D-07 +-5.184404910D-11 2.043607458D-15 0.000000000D+00 1.067841861D+05-2.555035846D+02 +C6H5O_M 2,4-cyclohexadiene-1-one-2-yl Janoschek G3MP2B3 Calc J. Mol. Struct. 2003 + 3 T06/03 C 6.00H 5.00O 1.00 0.00 0.00 0 93.1033000 246580.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17987.101 +-4.343471070D+02-1.657628147D+01 6.631879990D+00-4.723389520D-02 5.355997000D-04 +-1.710131529D-06 2.229914876D-09 0.000000000D+00 2.748212376D+04 3.210698860D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17987.101 +-1.876398977D+05 3.919181720D+03-2.847361504D+01 1.391090044D-01-1.662407004D-04 + 1.053077822D-07-2.735675603D-11 0.000000000D+00 1.027730611D+04 1.793794387D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17987.101 + 3.789625870D+06-1.982092646D+04 4.499881300D+01-3.458787830D-03 6.270536160D-07 +-6.098160790D-11 2.460476304D-15 0.000000000D+00 1.413046605D+05-2.624845568D+02 +C6H5OO_M peroxybenzen radical HF298=141.6 kJ Burcat G3B3 calc + 3 T03/06 C 6.00H 5.00O 2.00 0.00 0.00 0 109.1027000 141611.664 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18807.586 + 1.171787933D+03-2.536093910D+01 2.870452665D+00 3.129545878D-02-6.140912900D-05 + 4.482925100D-07-6.770718940D-10 0.000000000D+00 1.491466479D+04 1.515798119D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18807.586 +-2.113058075D+05 4.692023120D+03-3.641326430D+01 1.755127748D-01-2.223724674D-04 + 1.461226111D-07-3.884309480D-11 0.000000000D+00-5.660267110D+03 2.191528298D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18807.586 + 3.368157140D+06-1.869272973D+04 4.621882790D+01-2.842035522D-03 4.759114550D-07 +-4.238895820D-11 1.534301767D-15 0.000000000D+00 1.204901900D+05-2.673033325D+02 +C6H6+_M Benzene cation HF298=982.3+/-0.3 kJ REF=ATcT B + 2 T07/10 C 6.00H 6.00E -1.00 0.00 0.00 0 78.1112914 982300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16065.403 +-3.231656760D+05 6.378265840D+03-4.472340720D+01 1.820200903D-01-2.271900697D-04 + 1.484607856D-07-3.935455180D-11 0.000000000D+00 8.769463540D+04 2.627475777D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16065.403 + 4.481111160D+06-2.146194938D+04 4.486992990D+01-3.074180586D-03 4.933321750D-07 +-4.173090080D-11 1.435163734D-15 0.000000000D+00 2.411260686D+05-2.706649342D+02 +C6H6_M Fulvene 1-Methylene-2,4-Cyclopentadiene HF298=51.696+/-2 kcal Burcat G3B3 + 3 T12/10 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 216296.064 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15465.150 +-4.501384020D+02 7.534918120D+01 6.472794830D-01 5.820830390D-02-4.039567590D-04 + 1.874164657D-06-2.746224173D-09 0.000000000D+00 2.396022926D+04 2.119392466D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15465.150 +-1.535913299D+05 4.007455910D+03-3.365028800D+01 1.574990404D-01-1.986923522D-04 + 1.315909354D-07-3.533053240D-11 0.000000000D+00 7.210833240D+03 2.002586612D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15465.150 + 4.519093260D+06-2.155358942D+04 4.495621100D+01-3.111696665D-03 5.018913760D-07 +-4.272306680D-11 1.481219428D-15 0.000000000D+00 1.495957639D+05-2.699020023D+02 +C6H6_M Benzvalene Gaussian 94 HF/6-31G(d) scal. 0.8929 Wang & Law JPC 1997 3400 + 3 T02/04 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 384928.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13699.843 + 3.561934620D+03-2.335628741D+02 9.841611990D+00-6.739794050D-02 3.226430680D-04 +-2.446258743D-07-1.386653523D-10 0.000000000D+00 4.541236430D+04-1.435313756D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13699.843 +-1.179197598D+05 4.158253730D+03-4.022159100D+01 1.848172749D-01-2.464076309D-04 + 1.695260951D-07-4.683318760D-11 0.000000000D+00 2.784998446D+04 2.311349949D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13699.843 + 2.827115721D+06-1.737265577D+04 4.151973000D+01-2.535316393D-03 5.414194420D-07 +-6.186157800D-11 2.862994446D-15 0.000000000D+00 1.421736773D+05-2.448740662D+02 +C6H6_M 1,3-Hexadiyne HCC-CC-CH2CH3 HF298=93.777 kcal Burcat G3B3 calc. + 3 A03/05 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 392362.968 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19789.658 + 1.147004078D+03 1.189561572D+01 7.014562150D-01 7.493205750D-02-3.288433530D-04 + 1.265242396D-06-1.894088300D-09 0.000000000D+00 4.487458430D+04 2.032223132D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19789.658 +-2.528865209D+04 7.630195060D+02-5.375980820D+00 7.458868200D-02-8.595359810D-05 + 5.650127600D-08-1.551151876D-11 0.000000000D+00 4.170062970D+04 5.363035420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19789.658 + 5.649528710D+06-2.361299524D+04 4.619641680D+01-3.861623410D-03 6.762796520D-07 +-6.348723520D-11 2.471937351D-15 0.000000000D+00 1.855735134D+05-2.740459638D+02 +C6H6_M 2,4-Hexadiyne CH3-CC-CC-CH3 Burcat G3B3 calc. HF298=88.217 kcal. + 3 A03/05 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 369099.928 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20995.112 +-2.392470028D+03 1.565813899D+02-3.844771720D-01 9.292981740D-02-3.943329450D-04 + 1.082121102D-06-1.155585505D-09 0.000000000D+00 4.136499820D+04 2.560477572D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20995.112 +-1.992394144D+05 3.343543380D+03-1.647522944D+01 9.022089750D-02-9.439984410D-05 + 5.660281660D-08-1.450916347D-11 0.000000000D+00 2.630491305D+04 1.211543179D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20995.112 + 5.988941590D+06-2.556966020D+04 4.809022110D+01-4.722732140D-03 8.815986680D-07 +-8.824982710D-11 3.661898800D-15 0.000000000D+00 1.946345136D+05-2.880954029D+02 +C6H6_M 1,5-Hexadiyne HCC-CH2-CH2-CCH HF298=99.705 kcal Burcat G3B3 calc. + 3 A03/05 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 417165.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20829.424 + 4.194008790D+03-3.179036550D+02 1.315661954D+01-1.014432775D-01 8.789362130D-04 +-2.719388046D-06 3.286452290D-09 0.000000000D+00 4.865818740D+04-2.671440625D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20829.424 + 2.252491657D+04 1.945655521D+02-3.412201030D+00 7.595114450D-02-9.389740170D-05 + 6.434897700D-08-1.806905922D-11 0.000000000D+00 4.749271070D+04 4.174024360D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20829.424 + 5.150588830D+06-2.169643142D+04 4.462393580D+01-3.484578230D-03 5.976684570D-07 +-5.470247210D-11 2.069148319D-15 0.000000000D+00 1.765084865D+05-2.602703004D+02 +C6H6_M 1,2,4,5-Hexatetraene H2C=C=CH-CH=C=CH2 HF298=396.229 kJ Burcat G3B3 + 3 A03/05 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 396228.984 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20011.991 + 2.439555764D+03-1.609426650D+02 8.214525970D+00-2.027672481D-02 2.491389030D-04 +-6.773864310D-07 8.692925380D-10 0.000000000D+00 4.577158020D+04-6.691536000D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20011.991 +-1.146825772D+05 2.724947330D+03-1.915416773D+01 1.128336297D-01-1.376789559D-04 + 9.117424280D-08-2.479801815D-11 0.000000000D+00 3.348845190D+04 1.307043398D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20011.991 + 5.112099240D+06-2.276166585D+04 4.614879870D+01-4.209447400D-03 7.691903950D-07 +-7.500501080D-11 3.025474099D-15 0.000000000D+00 1.796918137D+05-2.712306345D+02 +C6H6_M 1,2-Hexadiene 5-yne CH2=C=CH-CH2-CCH HF298=99.534+/-8 kcal Burcat G3B3 + 3 T11/10 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 416450.256 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20274.445 + 1.216997181D+03-7.573536930D+01 5.794050000D+00-4.067910520D-03 2.415760746D-04 +-7.576035800D-07 9.488406070D-10 0.000000000D+00 4.789813230D+04 2.587335207D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20274.445 +-1.004304533D+05 2.149683117D+03-1.440735729D+01 9.995128540D-02-1.155441011D-04 + 7.305875320D-08-1.917795381D-11 0.000000000D+00 3.824082790D+04 1.039879738D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20274.445 + 4.559449000D+06-2.116945684D+04 4.551997370D+01-3.554813400D-03 6.327952830D-07 +-6.046740320D-11 2.398949930D-15 0.000000000D+00 1.715274404D+05-2.659689273D+02 +C6H6_M 3,4-Dimethylene-1-cyclobutene HF298=81.247+/-2. kcal REF=Elke Goos G3B3 + 3 T06/11 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 339937.448 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16936.321 +-4.623443840D+03 4.041839550D+02-9.234343460D+00 1.945048657D-01-1.237916619D-03 + 4.411972700D-06-5.852819780D-09 0.000000000D+00 3.763902700D+04 5.990295310D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16936.321 +-1.022815179D+05 2.986526755D+03-2.572320110D+01 1.367798150D-01-1.722327659D-04 + 1.146325316D-07-3.096174327D-11 0.000000000D+00 2.642545101D+04 1.583193056D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16936.321 + 4.732392400D+06-2.161151870D+04 4.485353480D+01-3.038172845D-03 4.813526600D-07 +-4.005475140D-11 1.347821012D-15 0.000000000D+00 1.654138168D+05-2.674438718D+02 +C6H6_M 1,3-Hexadiene-5yne H2C=CH-CH=CH-CCH HF298=82.096+/-2. kcal Elke Goos + 3 T06/11 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 343489.664 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19720.695 + 6.219247970D+03-3.969352430D+02 1.253123341D+01-7.349081740D-02 6.060832680D-04 +-1.751169172D-06 2.060517271D-09 0.000000000D+00 4.026853030D+04-2.683612772D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19720.695 +-1.107148347D+05 2.405033968D+03-1.669726191D+01 1.077056450D-01-1.303452706D-04 + 8.551505990D-08-2.299739063D-11 0.000000000D+00 2.842238829D+04 1.149987462D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19720.695 + 5.230445710D+06-2.246404469D+04 4.553250640D+01-3.325468020D-03 5.479330150D-07 +-4.800024110D-11 1.728578466D-15 0.000000000D+00 1.719987198D+05-2.687120114D+02 +C6H6_M 1,3-Butadiene-2-Ethynyl CH2=CH-C(=CH2)-CCH HF298=82.808+/-2 kcal E. Goos + 3 T06/11 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 346468.672 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19196.292 + 3.138563450D+03-1.576766143D+02 5.743608930D+00 1.212635283D-02-1.334632894D-06 + 4.276568020D-07-9.602201660D-10 0.000000000D+00 3.994363850D+04 4.168242610D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19196.292 +-1.018483294D+04 9.392411630D+02-9.684688900D+00 9.238711420D-02-1.128040722D-04 + 7.513838860D-08-2.049113189D-11 0.000000000D+00 3.592376390D+04 7.422028300D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19196.292 + 5.275935950D+06-2.240126094D+04 4.533743210D+01-3.213064640D-03 5.183185500D-07 +-4.423675910D-11 1.542092025D-15 0.000000000D+00 1.721413210D+05-2.676798152D+02 +C6H6N_M C6H5-NH* Anilin Radical HF298=251.7+/-3.3 kJ Dorofeeva Comp Theor Chem + 3 T01/13 C 6.00H 6.00N 1.00 0.00 0.00 0 92.1185800 251700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16025.520 + 5.867040970D+02-1.014386054D+02 8.863582460D+00-9.856883300D-02 8.698630410D-04 +-2.653166330D-06 3.321799750D-09 0.000000000D+00 2.860130322D+04-5.297257540D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16025.520 +-2.534499151D+05 5.378883900D+03-4.218206640D+01 1.867056951D-01-2.329459171D-04 + 1.506285598D-07-3.942187440D-11 0.000000000D+00 4.832695540D+03 2.482539209D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16025.520 + 3.685565880D+06-1.993785507D+04 4.660106500D+01-2.862076462D-03 4.609953950D-07 +-3.922457000D-11 1.360628608D-15 0.000000000D+00 1.416342980D+05-2.751543536D+02 +C6H6N2_M N(-CH=CH-)3N TriEhylideneDiAmine Cy HF298=126.834+/-2 kcal Burcat G3B3 + 3 T 6/16 C 6.00H 6.00N 2.00 0.00 0.00 0 106.1253200 530673.456 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16422.584 + 3.346280340D+03-2.807110673D+02 1.320629587D+01-1.454219102D-01 1.077390242D-03 +-2.986056756D-06 3.559410040D-09 0.000000000D+00 6.269597190D+04-2.521603003D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16422.584 +-8.488197260D+04 3.544729820D+03-3.817801580D+01 1.964883589D-01-2.585536618D-04 + 1.751787504D-07-4.769505580D-11 0.000000000D+00 4.795396530D+04 2.164084171D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16422.584 + 3.866740440D+06-2.128173918D+04 5.063976850D+01-2.947201352D-03 4.585436300D-07 +-3.708189150D-11 1.193712527D-15 0.000000000D+00 1.822280621D+05-3.035630864D+02 +C6H6N2_M 3-HexeneDiNitrile cis HF298=69.328+/-2 kcal Burcat G3B3 + 3 T 6/16 C 6.00H 6.00N 2.00 0.00 0.00 0 106.1253200 290068.352 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24279.284 +-1.391007845D+02 2.226498454D+00 4.648827520D+00 2.629487429D-02 1.402334607D-04 +-7.492658530D-07 1.340864056D-09 0.000000000D+00 3.194344920D+04 9.261038130D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24279.284 +-2.252325938D+05 4.154123570D+03-2.471096050D+01 1.333916810D-01-1.542762657D-04 + 9.762312180D-08-2.566350192D-11 0.000000000D+00 1.308399632D+04 1.655234032D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24279.284 + 5.674367750D+06-2.621910786D+04 5.476467160D+01-4.711630240D-03 8.666503850D-07 +-8.548256100D-11 3.496393850D-15 0.000000000D+00 1.859499160D+05-3.242136070D+02 +C6H6N2O2_M o-NitroAminoBenzen HF298=15.72 kcal REF=Keshwarz "exper" PropExploPyr07 + 3 T11/15 C 6.00H 6.00N 2.00O 2.00 0.00 0 138.1241200 65772.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24328.952 + 3.886561300D+03-2.527999215D+02 9.577412140D+00-2.853604682D-02 3.436535900D-04 +-6.048720690D-07 2.331778511D-10 0.000000000D+00 5.821402290D+03-1.108446551D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24328.952 +-1.821379772D+05 3.835506510D+03-2.852759292D+01 1.635959411D-01-1.936865781D-04 + 1.205580721D-07-3.066316335D-11 0.000000000D+00-1.183188323D+04 1.794156318D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24328.952 + 4.800858640D+06-2.447300325D+04 5.808387280D+01-4.133327860D-03 7.150274760D-07 +-6.588993040D-11 2.509352073D-15 0.000000000D+00 1.451748607D+05-3.416221540D+02 +p-C6H6N2O2_M p-NitroAminoBenzen HF298=55.2+/-1.8 kJ REF=Nishiyama 1983 BulCSJap + 3 T11/15 C 6.00H 6.00N 2.00O 2.00 0.00 0 138.1241200 55200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23999.615 +-4.578171430D+03 2.806372913D+02-2.372873010D+00 7.010971300D-02 3.680450040D-05 +-4.871801580D-07 9.658622830D-10 0.000000000D+00 2.809666407D+03 3.914518890D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23999.615 +-2.548063325D+05 4.804682060D+03-3.376731470D+01 1.787460360D-01-2.151107769D-04 + 1.353345454D-07-3.466850630D-11 0.000000000D+00-1.781833532D+04 2.070264904D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23999.615 + 4.634965300D+06-2.387098518D+04 5.767380310D+01-3.974423610D-03 6.800186910D-07 +-6.183812660D-11 2.318954824D-15 0.000000000D+00 1.400597057D+05-3.395676720D+02 +C6H6O_M 2,4-cyclohexadiene-1-one Janoschek G3MP2B3 Calc + 3 T06/03 C 6.00H 6.00O 1.00 0.00 0.00 0 94.1112400 -21630.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17747.938 + 1.425215426D+03-1.472467810D+02 9.569025790D+00-7.810300690D-02 6.805651330D-04 +-2.021985201D-06 2.500286476D-09 0.000000000D+00-4.321698720D+03-1.015495632D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17747.938 +-2.393987234D+05 4.882039240D+03-3.527958180D+01 1.590503561D-01-1.892130062D-04 + 1.196916241D-07-3.107957583D-11 0.000000000D+00-2.632117255D+04 2.148696294D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17747.938 + 4.635863810D+06-2.334241599D+04 4.989436480D+01-4.035938790D-03 7.282449430D-07 +-7.049345710D-11 2.831386353D-15 0.000000000D+00 1.303012180D+05-2.990122006D+02 +C6H6O_M Oxepin (cyclo) HF298=21.438+/-2. kcal Burcat G3B3 + 3 T 6/12 C 6.00H 6.00O 1.00 0.00 0.00 0 94.1112400 89696.592 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17421.512 +-3.145724069D+03 2.444700628D+02-3.391245760D+00 9.959436660D-02-4.898569790D-04 + 1.672164682D-06-1.992422672D-09 0.000000000D+00 7.938105220D+03 3.866285900D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17421.512 +-2.222798789D+05 4.908582670D+03-3.741892160D+01 1.703738578D-01-2.102798633D-04 + 1.367354585D-07-3.622417950D-11 0.000000000D+00-1.273613303D+04 2.230982289D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17421.512 + 4.506917640D+06-2.261419774D+04 4.901433360D+01-3.598210690D-03 6.184663550D-07 +-5.681338950D-11 2.158837407D-15 0.000000000D+00 1.393198323D+05-2.940559847D+02 +C6H6O2_M 1,2-Catechol HF298=-279.19+/-8. kJ Burcat G3B3 thermal electron + 3 T 5/15 C 6.00H 6.00O 2.00 0.00 0.00 0 110.1106400 -279190.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20254.480 +-8.999971870D+02 1.009607341D+02 4.225706480D-01 4.079652730D-02 4.960364860D-05 +-1.519271196D-07 1.409163209D-10 0.000000000D+00-3.629968600D+04 2.445897603D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20254.480 +-2.178812400D+05 4.217828800D+03-3.059999810D+01 1.588294507D-01-1.917639001D-04 + 1.213629567D-07-3.123608945D-11 0.000000000D+00-5.480786200D+04 1.872593193D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20254.480 + 4.440399700D+06-2.166402849D+04 5.002796240D+01-2.540946004D-03 3.525071030D-07 +-2.410518857D-11 5.780420030D-16 0.000000000D+00 8.875382260D+04-2.952862369D+02 +C6H5OOH_M hydroperoxyphenyl HF298=-2.68 kJ Burcat G3B3 + 3 T03/06 C 6.00H 6.00O 2.00 0.00 0.00 0 110.1106400 -2677.760 + 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 19688.230 + 3.009092827D+00 5.022187640D-02-4.828062230D-04 3.457479940D-06-7.559947600D-09 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-2.675084052D+03 1.507417472D+01 + 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 19688.230 +-2.109918668D-01 4.566648650D-02 2.302591494D-05-7.462034260D-08 3.672703460D-11 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-2.362192080D+03 2.930990483D+01 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 19688.230 + 1.660570902D+01 2.022442519D-02-7.367662990D-06 1.197651988D-09-7.202164250D-14 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-7.921357070D+03-6.228980000D+01 +C6(OH)6_M HexaHydroxyBenzene C6(OH)6 HF298=-232.80 kcal RMG Greene 2013 + 3 T 4/16 C 6.00H 6.00O 6.00 0.00 0.00 0 174.1082400 -974035.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30326.930 +-1.778192524D+04 9.935957490D+02-1.302649326D+01 2.814423308D-02 1.531060626D-03 +-7.493998880D-06 1.141396880D-08 0.000000000D+00-1.242741968D+05 9.747069680D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30326.930 + 6.716876490D+04-1.968541388D+03 1.052954580D+01 9.216405590D-02-1.174881372D-04 + 7.633892190D-08-1.967937882D-11 0.000000000D+00-1.120469565D+05-3.653257360D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30326.930 + 3.947102730D+06-1.756663460D+04 5.378886560D+01 1.758682195D-05-2.719300562D-07 + 5.170979110D-11-3.065128619D-15 0.000000000D+00-2.154082591D+04-2.949671366D+02 +C6H7_M 1,4-Cyclohexadiene-6-yl HF298=50.388 kcal Burcat G3B3 + 3 T 8/10 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 210823.392 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15728.750 + 3.949715780D+03-2.460248044D+02 9.558156940D+00-5.862189620D-02 3.777431650D-04 +-6.758784390D-07 5.158785800D-10 0.000000000D+00 2.428791283D+04-1.348094556D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15728.750 +-2.624362303D+05 5.664464830D+03-4.303758480D+01 1.818969176D-01-2.245474547D-04 + 1.464301600D-07-3.891176200D-11 0.000000000D+00-1.338203239D+03 2.533817530D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15728.750 + 5.121870450D+06-2.481184309D+04 5.031433360D+01-4.029993270D-03 7.005718210D-07 +-6.514266480D-11 2.507822784D-15 0.000000000D+00 1.679388136D+05-3.068485110D+02 +C6H7_M cy-1,3-Hexadiene 5-yne HF298=50.386+/-2 kcal Burcat G3B3 + 3 T 4/14 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 210815.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15727.325 + 3.939662240D+03-2.452884928D+02 9.536341360D+00-5.829039340D-02 3.750758830D-04 +-6.654621830D-07 4.999207190D-10 0.000000000D+00 2.428476821D+04-1.270338735D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15727.325 +-2.646582037D+05 5.699847210D+03-4.325492940D+01 1.825357127D-01-2.254816524D-04 + 1.470353653D-07-3.905508580D-11 0.000000000D+00-1.504722636D+03 2.552645842D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15727.325 + 5.132916810D+06-2.477084204D+04 5.018988510D+01-3.958932850D-03 6.819713090D-07 +-6.279052410D-11 2.391718397D-15 0.000000000D+00 1.677545940D+05-3.053200452D+02 +C6H7+_M 1,4 cyclohexadiene-6yl cation HF298=878.1+/-8. kJ Burcat G3B3 Thermal + 2 T01/12 C 6.00H 7.00E -1.00 0.00 0.00 0 79.1192314 878100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15618.372 + 2.772018693D+05-4.813061710D+02-1.377114043D+01 1.064121675D-01-1.196070888D-04 + 7.243979700D-08-1.813895432D-11 0.000000000D+00 1.095808891D+05 8.671507960D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15618.372 + 5.446782590D+06-2.599448181D+04 5.153440300D+01-4.627354240D-03 8.522326890D-07 +-8.437483320D-11 3.469244240D-15 0.000000000D+00 2.555529121D+05-3.168790390D+02 +C6H7_M 1,3,5 Hexatriene-6-yl CH2=CH-CH=CH-CH=CH* Burcat G3B3 QCISD/SCF=QC. + 3 A03/05 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 431387.136 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20936.597 +-1.844992221D+03 1.159939571D+02 4.823030990D-01 7.945789870D-02-3.557504620D-04 + 1.219860003D-06-1.504534814D-09 0.000000000D+00 4.898618400D+04 2.569361936D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20936.597 +-1.384498230D+05 3.130273110D+03-2.211461091D+01 1.274373856D-01-1.583050612D-04 + 1.055531528D-07-2.867206137D-11 0.000000000D+00 3.571709180D+04 1.476194111D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20936.597 + 5.539196730D+06-2.359035065D+04 4.746039000D+01-2.814458595D-03 3.085515999D-07 +-1.259156982D-11-1.094836334D-16 0.000000000D+00 1.893110309D+05-2.779038381D+02 +C6H7_M 2,4-Cyclopentadiene-1-Methynyl 2,4-C5H5-1-CH2* Melius P72JB + 3 A03/05 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 334092.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18097.571 + 6.173084700D+03-3.569241700D+02 1.030448677D+01-2.455608129D-02 5.525066880D-05 + 5.294370620D-07-1.102260831D-09 0.000000000D+00 3.924522950D+04-1.827368352D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18097.571 +-1.640271516D+05 4.292804700D+03-3.498508210D+01 1.677774452D-01-2.145862696D-04 + 1.447447088D-07-3.960989890D-11 0.000000000D+00 1.977516480D+04 2.103367865D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18097.571 + 4.722464880D+06-2.320972480D+04 4.927831610D+01-3.961632650D-03 7.046063430D-07 +-6.698410090D-11 2.635320184D-15 0.000000000D+00 1.727653319D+05-2.943323600D+02 +C6H7_M 2,4-Cyclopentadiene-3-Methynyl 2,4-C5H5-3-CH2*. Melius P72JA + 3 A03/05 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 247316.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17692.977 + 3.285710490D+03-2.154552669D+02 8.956672920D+00-4.817649700D-02 3.663592100D-04 +-6.811499060D-07 5.163072060D-10 0.000000000D+00 2.832949407D+04-9.933815640D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17692.977 +-1.122069508D+05 3.264551860D+03-2.907795979D+01 1.539650074D-01-1.970557354D-04 + 1.331926470D-07-3.652396770D-11 0.000000000D+00 1.409002905D+04 1.764316671D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17692.977 + 4.630965970D+06-2.283355831D+04 4.917243630D+01-3.963562500D-03 7.116786900D-07 +-6.834073950D-11 2.717062658D-15 0.000000000D+00 1.599138877D+05-2.934959223D+02 +C6H7_M 2,4-Cyclopentadienyl-1-Methyl 2,4-C5H4*-1-CH3 HF298=52.822+/-2 kcal Burcat + 3 T 1/12 C 6.00H 7.00 0.00 0.00 0.00 0 79.1197800 221007.248 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18093.691 + 3.911738630D+03-1.900088408D+02 6.445363740D+00-1.956551256D-03 4.710109640D-05 + 3.819037380D-07-9.278311850D-10 0.000000000D+00 2.510650743D+04-2.584029934D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18093.691 +-1.358594607D+05 3.354684370D+03-2.734189218D+01 1.445866703D-01-1.799997701D-04 + 1.194971707D-07-3.238572740D-11 0.000000000D+00 1.010658502D+04 1.679828466D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18093.691 + 4.834531030D+06-2.342721456D+04 4.964520410D+01-4.164951020D-03 7.587083750D-07 +-7.399094790D-11 2.989273676D-15 0.000000000D+00 1.606307145D+05-2.979896210D+02 +C6H7+_M 2,4-Cyclopentadiene-1-yl-1-methyl cation HF298=1004.62 kJ Burcat G3B3 + 2 T 1/12 C 6.00H 7.00E -1.00 0.00 0.00 0 79.1192314 1004620.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18055.042 + 2.986656507D+05-1.076000404D+03-7.990066470D+00 9.310428380D-02-1.069782124D-04 + 6.650310580D-08-1.699955981D-11 0.000000000D+00 1.270254640D+05 5.769698160D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18055.042 + 5.814065000D+06-2.571414058D+04 5.029529930D+01-4.207539040D-03 7.421856280D-07 +-7.043452460D-11 2.780368295D-15 0.000000000D+00 2.704417696D+05-3.054122831D+02 +C6H7N_M Aniline (PhenylAmine) C6H5NH2 HF298=87.04+/-0.88. kJ TRC + Webmail + 3 T02/12 C 6.00H 7.00N 1.00 0.00 0.00 0 93.1265200 87040.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17377.203 + 3.148891765D+02-3.903210430D+01 5.871597010D+00-4.538062210D-02 5.174409080D-04 +-1.463217558D-06 1.708462557D-09 0.000000000D+00 8.481759260D+03 4.019889220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17377.203 +-2.409696259D+05 4.994589400D+03-3.840506610D+01 1.767623110D-01-2.150519482D-04 + 1.370491775D-07-3.549855950D-11 0.000000000D+00-1.355709248D+04 2.274152304D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17377.203 + 4.839057340D+06-2.350733490D+04 5.093201270D+01-3.086915377D-03 4.684480550D-07 +-3.688242870D-11 1.149281837D-15 0.000000000D+00 1.443262280D+05-3.067559036D+02 +C6H7N_M cy 1H-Azepine HF298=63.247+/-2 kcal Burcat G3B3 + 3 T12/14 C 6.00H 7.00N 1.00 0.00 0.00 0 93.1265200 264625.448 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17246.401 +-6.010554100D+03 4.335818310D+02-7.736048900D+00 1.407743407D-01-7.059300130D-04 + 2.297620573D-06-2.733278899D-09 0.000000000D+00 2.837366801D+04 5.770662560D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17246.401 +-2.968171055D+05 6.136946940D+03-4.550671460D+01 1.940819093D-01-2.384082068D-04 + 1.543019639D-07-4.067462740D-11 0.000000000D+00 2.627654572D+03 2.673358680D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17246.401 + 5.319180860D+06-2.577185569D+04 5.341186340D+01-3.926042740D-03 6.578937210D-07 +-5.874796440D-11 2.162816313D-15 0.000000000D+00 1.795133701D+05-3.253109900D+02 +C6H7P_M PhenylPhosphine C6H5-PH2 HF298=30.299+/-2. kcal Burcat G3B3 + 3 T 8/16 C 6.00H 7.00P 1.00 0.00 0.00 0 110.0935410 126771.016 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19028.393 +-1.501038167D+03 9.268589380D+01 2.047026652D+00 3.576886150D-02-8.835056290D-05 + 4.528456010D-07-4.938704980D-10 0.000000000D+00 1.264472179D+04 1.924232931D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19028.393 +-2.233931609D+05 5.082008090D+03-3.900403700D+01 1.790187977D-01-2.194370297D-04 + 1.422694383D-07-3.772270300D-11 0.000000000D+00-9.109936340D+03 2.335343383D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19028.393 + 4.403847410D+06-2.352740541D+04 5.251227450D+01-4.070813200D-03 7.330877480D-07 +-7.073965610D-11 2.829917723D-15 0.000000000D+00 1.478225241D+05-3.139138438D+02 +C6H7P+_M PhenylPhosphine+ C6H5PH2+ HF298=953.638+/-8. kJ Burcat G3B3 thermal elect + 2 T 8/16 C 6.00H 7.00P 1.00E -1.00 0.00 0 110.0929924 953638.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.423 + 4.280763990D+05-3.030748133D+03 1.528342427D+00 8.143977980D-02-9.167215640D-05 + 5.599753940D-08-1.417496628D-11 0.000000000D+00 1.300299202D+05 3.172445780D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.423 + 5.033629950D+06-2.470163004D+04 5.388273150D+01-4.442783900D-03 8.223408420D-07 +-8.179916260D-11 3.377966940D-15 0.000000000D+00 2.552721821D+05-3.230631250D+02 +C6H7P-_M PhenylPhosphine- C6H5PH2- HF298=162.364+/-8. kJ Burcat G3B3 Thermmal Elect + 2 T 8/16 C 6.00H 7.00P 1.00E 1.00 0.00 0 110.0940896 162364.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20321.293 + 4.617180060D+05-4.069687670D+03 8.519749500D+00 6.758558270D-02-7.606212160D-05 + 4.620309110D-08-1.163518300D-11 0.000000000D+00 3.930589850D+04-3.575829910D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20321.293 + 4.086053440D+06-2.162923594D+04 5.190446460D+01-4.046797510D-03 7.625234060D-07 +-7.708885260D-11 3.230092140D-15 0.000000000D+00 1.402929186D+05-3.054594932D+02 +C6H8_M DIHYDROBENZVALENE Gaussian 94 HF/6-31G(d) Wang & Law JPC 1997 p.3400 + 3 T02/04 C 6.00H 8.00 0.00 0.00 0.00 0 80.1277200 230120.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.499 +-1.669187779D+02 6.219366520D+01 7.607740500D-01 6.249625960D-02-5.081921610D-04 + 2.319754936D-06-3.179131990D-09 0.000000000D+00 2.572816098D+04 2.096973697D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.499 +-3.064321990D+05 7.336587400D+03-5.948058580D+01 2.397992756D-01-3.088873886D-04 + 2.067811367D-07-5.599481880D-11 0.000000000D+00-5.729171080D+03 3.376298760D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15001.499 + 4.093507460D+06-2.347385772D+04 5.203878410D+01-4.072637090D-03 7.288803180D-07 +-6.965527790D-11 2.752573590D-15 0.000000000D+00 1.592261307D+05-3.173144660D+02 +C6H8_M 1,3-Cyclopentadiene-5-Methyl 1,3-C5H5-5-CH3. Burcat G3B3 HF298=112.25 kJ + 3 A03/05 C 6.00H 8.00 0.00 0.00 0.00 0 80.1277200 112256.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17183.243 +-2.875960621D+03 2.469097333D+02-4.387184120D+00 1.317210769D-01-7.954411600D-04 + 2.793854031D-06-3.514530190D-09 0.000000000D+00 1.069851575D+04 4.152451910D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17183.243 +-3.645045300D+05 7.209799600D+03-5.024069850D+01 1.994114710D-01-2.436422025D-04 + 1.580344971D-07-4.184366600D-11 0.000000000D+00-2.082372042D+04 2.958308024D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17183.243 + 6.191718350D+06-2.834419594D+04 5.448381230D+01-4.461655420D-03 7.618758690D-07 +-6.947762460D-11 2.618662448D-15 0.000000000D+00 1.782315659D+05-3.359455330D+02 +C6H8_M 3-Methyl 1,3-CycloPentaDiene HF298=23.734 kcal Burcat G3B3 + 3 T 1/07 C 6.00H 8.00 0.00 0.00 0.00 0 80.1277200 99303.056 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17578.557 +-4.306518120D+03 3.501377650D+02-7.076594350D+00 1.587048187D-01-8.869758200D-04 + 2.876855660D-06-3.447554690D-09 0.000000000D+00 8.763869040D+03 5.258973350D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17578.557 +-3.664052090D+05 6.982635580D+03-4.709025360D+01 1.879133178D-01-2.253260596D-04 + 1.444298672D-07-3.795872380D-11 0.000000000D+00-2.165878409D+04 2.800789900D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17578.557 + 6.303728700D+06-2.875106334D+04 5.500087650D+01-4.721977130D-03 8.274614310D-07 +-7.767016280D-11 3.022176449D-15 0.000000000D+00 1.792275427D+05-3.393029080D+02 +C6H8_M 1,3-Cyclohexene HF298=26.09+/-2 kcal Burcat G3B3 + 3 T 1/13 C 6.00H 8.00 0.00 0.00 0.00 0 80.1277200 109200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16256.056 + 8.104122720D+02-2.091905385D+01 3.583283120D+00 1.153052361D-02 1.103500657D-05 + 2.098287404D-07-2.336427513D-10 0.000000000D+00 1.128324741D+04 3.122262812D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16256.056 +-3.524488540D+05 7.208376790D+03-5.255335540D+01 2.095649596D-01-2.578324516D-04 + 1.682604689D-07-4.489383940D-11 0.000000000D+00-2.079798639D+04 2.980885391D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16256.056 + 5.416171920D+06-2.744373896D+04 5.560075530D+01-5.008113610D-03 9.241725040D-07 +-9.126943450D-11 3.732412350D-15 0.000000000D+00 1.703276080D+05-3.506937810D+02 +C6H8_M 1,4-Cyclohexene HF298=26.15+/-2 kcal Burcat G3B3 + 3 T 1/13 C 6.00H 8.00 0.00 0.00 0.00 0 80.1277200 109450.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16558.596 + 1.248004917D+03-1.385502904D+02 8.777892670D+00-6.319644170D-02 5.215713260D-04 +-1.482667206D-06 1.958315761D-09 0.000000000D+00 1.156707333D+04-1.677569564D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16558.596 +-3.168738030D+05 6.549867910D+03-4.774235870D+01 1.936153914D-01-2.334083854D-04 + 1.504735636D-07-3.987096370D-11 0.000000000D+00-1.780517753D+04 2.723335624D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16558.596 + 5.600348620D+06-2.811150805D+04 5.618883450D+01-5.268818190D-03 9.860387220D-07 +-9.874739000D-11 4.093353530D-15 0.000000000D+00 1.745918508D+05-3.553914470D+02 +C6H8O_M 2,5-DimethylFuran (Cyclo) HF298=-29.116+/-2. kcal Burcat G3B3 + 3 T 3/12 C 6.00H 8.00O 1.00 0.00 0.00 0 96.1271200 -121821.344 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20335.326 +-4.607808270D+03 4.682058140D+02-1.287794593D+01 2.583651620D-01-1.541834802D-03 + 5.148675670D-06-6.597500780D-09 0.000000000D+00-1.844111991D+04 7.413449440D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20335.326 +-3.140003784D+05 6.041149200D+03-4.117791550D+01 1.829663974D-01-2.219316332D-04 + 1.434728638D-07-3.792858540D-11 0.000000000D+00-4.428480960D+04 2.474790926D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20335.326 + 6.190436020D+06-2.836141043D+04 5.714102030D+01-4.560704420D-03 7.891908190D-07 +-7.305602520D-11 2.799882312D-15 0.000000000D+00 1.493686330D+05-3.483019130D+02 +C6H8O_M 3,4-DimethylFuran (Cyclo) HF298=-24.231+/-2. kcal Burcat G3B3 + 3 T 3/12 C 6.00H 8.00O 1.00 0.00 0.00 0 96.1271200 -101382.504 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20313.482 +-5.322763890D+03 5.222385550D+02-1.424373534D+01 2.718851953D-01-1.616796716D-03 + 5.413973660D-06-7.026864760D-09 0.000000000D+00-1.615241648D+04 7.915894480D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20313.482 +-3.116358421D+05 5.835769960D+03-3.906647750D+01 1.752188352D-01-2.092675247D-04 + 1.337377265D-07-3.504980430D-11 0.000000000D+00-4.102767490D+04 2.358830456D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20313.482 + 6.282902100D+06-2.863655423D+04 5.737389900D+01-4.664338990D-03 8.141546470D-07 +-7.612351150D-11 2.950192463D-15 0.000000000D+00 1.536101382D+05-3.507947670D+02 +C6H8O3_M cy DiHydroxyMethylFuran HF298=-96.0 kcal Vasiliu et al JPC C 115,p15686 + 3 T10/14 C 6.00H 8.00O 3.00 0.00 0.00 0 128.1259200 -401664.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26086.030 +-9.564468930D+03 7.430756630D+02-1.845616383D+01 3.482626330D-01-1.978488877D-03 + 6.156399560D-06-7.443941040D-09 0.000000000D+00-5.374494250D+04 1.025187530D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26086.030 +-4.061761420D+05 7.400253480D+03-4.654932300D+01 2.066628862D-01-2.489795534D-04 + 1.586333516D-07-4.127353220D-11 0.000000000D+00-8.523590400D+04 2.864562084D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26086.030 + 6.864657360D+06-3.080628851D+04 6.398705840D+01-5.369842380D-03 8.861508180D-07 +-7.651692290D-11 2.687776986D-15 0.000000000D+00 1.295700096D+05-3.819890780D+02 +C6H8O7_M Citric acid anhydrous HF298=-334.4 kcal REF=NIST94 + 3 T 2/13 C 6.00H 8.00O 7.00 0.00 0.00 0 192.1235200 -1399129.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35350.523 + 5.762085530D+03-1.587432874D+02 1.071230246D+00 2.161697621D-01-1.478512884D-03 + 5.771366620D-06-8.321672780D-09 0.000000000D+00-1.717442311D+05 2.353063728D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35350.523 +-3.512883320D+05 6.606734110D+03-4.103769850D+01 2.157364318D-01-2.549083335D-04 + 1.589171243D-07-4.049640430D-11 0.000000000D+00-2.024926381D+05 2.632699990D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35350.523 + 7.526606260D+06-3.418808990D+04 7.598759160D+01-5.652802590D-03 8.569519300D-07 +-6.562650990D-11 1.934377681D-15 0.000000000D+00 2.724616921D+04-4.455916860D+02 +C6H9_M 1-3 Hexadiene-5-yl CH2=CHCH=CHCH*CH3 Burcat G3B3 calc . HF298=41.465 kcal + 3 A05/05 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 173489.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22225.137 +-1.369191643D+03 1.299400446D+02-1.578010990D+00 1.161277412D-01-5.464444920D-04 + 1.706714676D-06-1.998872577D-09 0.000000000D+00 1.782717060D+04 3.252656500D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22225.137 +-2.703216471D+05 5.053181650D+03-3.213790770D+01 1.552434804D-01-1.870811826D-04 + 1.222147247D-07-3.273541590D-11 0.000000000D+00-4.723158580D+03 2.041253631D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22225.137 + 7.367500910D+06-3.064357998D+04 5.747305030D+01-4.566792130D-03 7.137637540D-07 +-5.939352580D-11 2.009652547D-15 0.000000000D+00 2.012160648D+05-3.482765730D+02 +C6H9_M 1-3 Hexadiene-6-yl CH2=CHCH=CHCH2CH2* Burcat G3B3 calc. HF298=63.464 kcal + 3 A05/05 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 265533.376 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22989.723 + 7.030950350D+03-4.477546860D+02 1.284369230D+01-3.476462460D-02 2.875023320D-04 +-7.179440210D-07 9.312384330D-10 0.000000000D+00 3.067866561D+04-2.570963527D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22989.723 +-2.682014856D+05 5.277102580D+03-3.416547980D+01 1.627631998D-01-1.998792105D-04 + 1.323932518D-07-3.582700420D-11 0.000000000D+00 5.443112080D+03 2.169050846D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22989.723 + 7.675185800D+06-3.156738192D+04 5.858862320D+01-5.192562670D-03 8.632455400D-07 +-7.619553970D-11 2.743805405D-15 0.000000000D+00 2.181602201D+05-3.539067710D+02 +C6H9_M 1-CycloHexene-3-yl Burcat G3B3 calc. HF298=31.42 kcal + 3 A05/05 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 131469.648 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16885.993 + 1.898309440D+03-8.604409920D+01 4.885401220D+00 1.468778987D-03 6.287530380D-05 + 1.381635370D-07-3.138388646D-10 0.000000000D+00 1.410833627D+04 5.788923980D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16885.993 +-4.179816370D+05 7.995400700D+03-5.551898400D+01 2.147766265D-01-2.574350132D-04 + 1.646564477D-07-4.317650460D-11 0.000000000D+00-2.216816141D+04 3.245549760D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16885.993 + 6.881372960D+06-3.196461740D+04 6.050899560D+01-5.424523610D-03 9.676142620D-07 +-9.251924690D-11 3.669012750D-15 0.000000000D+00 2.016548125D+05-3.781271380D+02 +C6H9_M Cy C5H6-CH3 Cyclo-1-penten-4-methyl-4yl G3B3 calc HF298=45.045 kcal + 3 A09/04 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 188468.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18574.105 +-6.584955270D+03 4.676988790D+02-9.255795250D+00 1.853365741D-01-1.026425246D-03 + 3.235706500D-06-3.761120940D-09 0.000000000D+00 1.894868737D+04 6.207661090D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18574.105 +-4.602793550D+05 8.617745100D+03-5.738213420D+01 2.190110987D-01-2.616644419D-04 + 1.662936598D-07-4.335001460D-11 0.000000000D+00-1.859907311D+04 3.368121510D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18574.105 + 6.152739670D+06-2.980779790D+04 5.908308130D+01-5.220666450D-03 9.465686500D-07 +-9.199971940D-11 3.707939860D-15 0.000000000D+00 1.944875274D+05-3.652703740D+02 +C6H9_M Cy C5H7-CH2 Cyclo-1-penten-4-methynyl G3B3 calc HF298=51.561 kcal + 3 A09/04 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 215731.224 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18624.609 +-4.525660890D+03 2.636538204D+02-1.740123149D+00 6.122781480D-02-1.016767140D-04 + 6.945560310D-08 4.223982840D-10 0.000000000D+00 2.280728290D+04 3.457662270D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18624.609 +-4.086890190D+05 7.911290280D+03-5.526187920D+01 2.226407738D-01-2.779088038D-04 + 1.830239275D-07-4.897490160D-11 0.000000000D+00-1.180235414D+04 3.224657630D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18624.609 + 6.495664850D+06-2.972565564D+04 5.818025770D+01-4.648580470D-03 7.886933730D-07 +-7.132284460D-11 2.660813590D-15 0.000000000D+00 1.983704863D+05-3.586215610D+02 +C6H9_M 1-Cyclopentene-3-Methenyl 1-C5H7-3-CH2* Burcat G3B3 calc HF298=50.78 kcal + 3 A04/05 C 6.00H 9.00 0.00 0.00 0.00 0 81.1356600 212463.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18926.459 + 1.670628087D+03-1.005617520D+02 4.970301740D+00 2.990116866D-02-1.694166892D-04 + 8.749848390D-07-1.148538192D-09 0.000000000D+00 2.363486910D+04 4.643406200D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18926.459 +-3.980255340D+05 7.803507100D+03-5.364138460D+01 2.129929543D-01-2.609240079D-04 + 1.700325950D-07-4.522588060D-11 0.000000000D+00-1.172598700D+04 3.163612010D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18926.459 + 6.931866880D+06-3.116797582D+04 5.905350940D+01-4.952658170D-03 8.499975760D-07 +-7.793710960D-11 2.955142242D-15 0.000000000D+00 2.073111485D+05-3.649591730D+02 +C6H9I_M 1-Cyclohexen-3-Iodo Burcat B3LYP/6-311G* HF298=16.5+/-5 kcal Very Rough Est. + 3 A08/05 C 6.00H 9.00I 1.00 0.00 0.00 0 208.0401300 69036.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20730.506 +-1.224756230D+03 1.430544300D+02-2.130806801D+00 1.205656659D-01-6.619365710D-04 + 2.278035429D-06-2.789024261D-09 0.000000000D+00 5.419344270D+03 3.483712210D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20730.506 +-4.708422060D+05 8.806282690D+03-5.856523150D+01 2.299208580D-01-2.768033155D-04 + 1.773311031D-07-4.653325680D-11 0.000000000D+00-3.409175430D+04 3.462217160D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20730.506 + 6.819616450D+06-3.224495130D+04 6.372618310D+01-5.510581620D-03 9.861513170D-07 +-9.458185390D-11 3.761782970D-15 0.000000000D+00 1.946474165D+05-3.918991070D+02 +C6H10_M 1-Hexayne HCCC4H9 HF298=122.3+/-1.2 kJ Rogers et al JACS 101,(1979),671 + 3 T 2/15 C 6.00H 10.00 0.00 0.00 0.00 0 82.1436000 122300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22971.048 +-3.933085020D+03 2.637812592D+02-3.169457980D+00 1.224810229D-01-5.271441820D-04 + 1.572911866D-06-1.793651776D-09 0.000000000D+00 1.108877456D+04 4.048277780D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22971.048 +-2.778179486D+05 5.160058540D+03-3.275023770D+01 1.583456187D-01-1.882083253D-04 + 1.228104641D-07-3.304384680D-11 0.000000000D+00-1.146028398D+04 2.074800199D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22971.048 + 9.102415960D+06-3.702612250D+04 6.588654230D+01-7.063216850D-03 1.248809355D-06 +-1.170407151D-10 4.526215990D-15 0.000000000D+00 2.343692259D+05-4.079807720D+02 +C6H10_M 1,3-Hexadiene Burcat G3B3 calc HF298=13.985 kcal + 3 A09/05 C 6.00H 10.00 0.00 0.00 0.00 0 82.1436000 58513.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22606.364 +-1.142913210D+03 9.643927600D+01 1.381039454D-01 9.942135790D-02-4.828417390D-04 + 1.593008935D-06-1.887420394D-09 0.000000000D+00 4.032888230D+03 2.582919433D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22606.364 +-2.931079796D+05 5.579776810D+03-3.578428720D+01 1.645998667D-01-1.942905382D-04 + 1.256113765D-07-3.350738220D-11 0.000000000D+00-2.089965281D+04 2.242893167D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22606.364 + 8.720816280D+06-3.588316500D+04 6.416845620D+01-5.976479960D-03 9.659185520D-07 +-8.276102590D-11 2.919219972D-15 0.000000000D+00 2.195015449D+05-3.966471650D+02 +C6H10_M Cy C5H7-CH3 Cyclo-1-penten-3-methyl Burcat G3B3 calc HF298=2.022 kcal + 3 A09/04 C 6.00H 10.00 0.00 0.00 0.00 0 82.1436000 8460.048 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17207.712 +-9.409729100D+03 6.280672570D+02-1.159916811D+01 1.704786201D-01-7.665459530D-04 + 2.087271992D-06-2.026524202D-09 0.000000000D+00-3.101272421D+03 7.419716660D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17207.712 +-5.134022040D+05 9.376427400D+03-6.268687770D+01 2.321422581D-01-2.721825763D-04 + 1.705759839D-07-4.400786160D-11 0.000000000D+00-4.366705910D+04 3.644161480D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17207.712 + 7.027251000D+06-3.369061000D+04 6.435594370D+01-5.978418070D-03 1.092500691D-06 +-1.070674837D-10 4.351927770D-15 0.000000000D+00 1.961642935D+05-4.050868480D+02 +C6H10O5_M Crystal. Starch HF298=-974.1 kJ Kabo et al JCT 59,(2013),87 + 1 T 6/15 C 6.00H 10.00O 5.00 0.00 0.00 1 162.1406000 -974100.000 + 200.000 370.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 98.520 + 2.680980647D+08-5.801854780D+06 5.184204830D+04-2.448159434D+02 6.451461440D-01 +-8.987223690D-04 5.173648423D-07 0.000000000D+00 2.509532828D+07-2.620697376D+05 +C6H10O5_M Levoglucosan Cy-Glucopyranose anhydr HF298=-824.5+/-2.7 kJ R. da Silva + 3 T 6/15 C 6.00H 10.00O 5.00 0.00 0.00 0 162.1406000 -824500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25541.894 +-1.846184834D+04 1.261642204D+03-2.773052425D+01 3.376866330D-01-1.265887493D-03 + 2.678877452D-06-1.970806569D-09 0.000000000D+00-1.063233474D+05 1.463186081D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25541.894 +-6.732095670D+05 1.156559363D+04-7.595930710D+01 3.068481308D-01-3.727281950D-04 + 2.368326871D-07-6.117826570D-11 0.000000000D+00-1.554553205D+05 4.392381990D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25541.894 + 7.137689180D+06-3.515149480D+04 7.678523000D+01-4.741864160D-03 7.357044420D-07 +-5.978374300D-11 1.953208915D-15 0.000000000D+00 1.006153602D+05-4.701681750D+02 +C6H11_M 1-Hexene-6-yl CH2=CHCH2CH2CH2CH2* HF298=38.839 kcal Burcat G3B3 + 3 A07/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 162502.376 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24511.574 + 2.126723347D+03-2.096614803D+02 9.885668940D+00-7.622667790D-03 1.567332070D-04 +-3.952073480D-07 7.118838370D-10 0.000000000D+00 1.721616035D+04-9.312387940D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24511.574 +-3.552356320D+05 7.078402190D+03-4.708327990D+01 2.056147666D-01-2.557545917D-04 + 1.708124690D-07-4.651872230D-11 0.000000000D+00-1.513398736D+04 2.888967159D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24511.574 + 8.972410620D+06-3.736855570D+04 6.788507650D+01-6.735413900D-03 1.139202853D-06 +-1.027519283D-10 3.839801110D-15 0.000000000D+00 2.402221289D+05-4.158153070D+02 +C6H11_M 2-Hexene-6-yl CH3CH=CHCH2CH2CH2* HF298=38.839 kcal Burcat G3B3 + 3 A07/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 153862.416 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24877.633 +-7.900396250D+02 6.550571880D+01 4.394271780D-01 1.165961372D-01-5.698360110D-04 + 1.722421924D-06-1.869113667D-09 0.000000000D+00 1.533031573D+04 2.537329949D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24877.633 +-4.041342100D+05 7.239024620D+03-4.356114160D+01 1.864160651D-01-2.208752620D-04 + 1.430021069D-07-3.816271510D-11 0.000000000D+00-1.770624462D+04 2.718642748D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24877.633 + 9.781796730D+06-3.967480670D+04 6.975144040D+01-7.370840320D-03 1.279531379D-06 +-1.176366642D-10 4.459174510D-15 0.000000000D+00 2.542247262D+05-4.318178810D+02 +C6H11_M trans CH3CH2CH=CHCH2CH2* HF298=36.936 kcal Burcat G3B3 calc. + 3 A07/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 154540.224 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25204.464 + 6.883273510D+02-1.188804495D+02 8.055533510D+00 1.120216811D-02 1.032933378D-04 +-3.958371870D-07 8.098185100D-10 0.000000000D+00 1.586810638D+04-2.581840254D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25204.464 +-4.338397580D+05 7.924222050D+03-4.888296770D+01 2.032169576D-01-2.437749553D-04 + 1.577462834D-07-4.187092340D-11 0.000000000D+00-2.061344907D+04 3.012831821D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25204.464 + 9.290438240D+06-3.823577210D+04 6.876047160D+01-6.979992420D-03 1.193401690D-06 +-1.077726220D-10 4.002543760D-15 0.000000000D+00 2.448602176D+05-4.228047030D+02 +C6H11_M CH2=C(CH2*)CH2CH2CH3 HF298=22.788 kcal Burcat G3B3 calc. + 3 A07/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 95344.992 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22942.282 + 1.249232358D+03-1.539173358D+02 9.238268420D+00-3.025292480D-02 3.367743130D-04 +-7.873230940D-07 8.281400160D-10 0.000000000D+00 9.135204660D+03-6.617356690D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22942.282 +-2.994048603D+05 5.929467450D+03-4.076454750D+01 1.876182809D-01-2.275099522D-04 + 1.486773214D-07-3.975344790D-11 0.000000000D+00-1.777072693D+04 2.505347795D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22942.282 + 9.234431410D+06-3.807279160D+04 6.870537410D+01-7.102977950D-03 1.244733652D-06 +-1.154648669D-10 4.412767260D-15 0.000000000D+00 2.366057169D+05-4.248899440D+02 +C6H11_M trans-CH3C(CH2*)=CHCH2CH3 HF298=21.71 kcal Burcat G3B3 calc + 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 90847.192 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22608.673 + 1.015223656D+03-9.428703190D+01 7.033400510D+00-6.712820550D-03 2.385309404D-04 +-6.805552740D-07 8.957602360D-10 0.000000000D+00 8.491044010D+03 1.452218229D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22608.673 +-3.222209220D+05 6.038055430D+03-3.931194070D+01 1.760852719D-01-2.068297414D-04 + 1.330818416D-07-3.533701160D-11 0.000000000D+00-1.908136302D+04 2.441761400D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22608.673 + 9.501740590D+06-3.902681200D+04 6.869009510D+01-6.853904910D-03 1.200851709D-06 +-1.120367711D-10 4.320923640D-15 0.000000000D+00 2.423938991D+05-4.275418730D+02 +C6H11_M (CH3)2C=CHCH*CH3 HF298=17.4 kcal Burcat G3B3 calc + 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 72910.384 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24237.150 + 5.295962040D+01 1.388217122D+02-5.549506500D+00 2.014956012D-01-1.068773181D-03 + 3.143540867D-06-3.591848750D-09 0.000000000D+00 5.588289010D+03 4.395352910D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24237.150 +-5.071705620D+05 8.129996850D+03-4.377787850D+01 1.725154081D-01-1.863121427D-04 + 1.121850641D-07-2.839383310D-11 0.000000000D+00-3.243108060D+04 2.749202094D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24237.150 + 1.095343174D+07-4.437389170D+04 7.532904920D+01-9.731092920D-03 1.838360835D-06 +-1.840089689D-10 7.595763330D-15 0.000000000D+00 2.734250058D+05-4.760876370D+02 +C6H11_M (CH3)2CHCH*CH=CH2 HF298=21.805 kcal Burcat G3B3 + 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 91232.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24211.927 +-2.013727427D+03 1.486781340D+02-1.013466780D+00 9.359556120D-02-2.665490850D-04 + 6.437142300D-07-5.422879110D-10 0.000000000D+00 7.602071490D+03 3.178590380D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24211.927 +-4.011553360D+05 7.066796240D+03-4.459166780D+01 1.979129483D-01-2.352895228D-04 + 1.495835174D-07-3.895260010D-11 0.000000000D+00-2.433664940D+04 2.719060426D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24211.927 + 7.679935740D+06-3.356555240D+04 6.586418160D+01-5.474116900D-03 9.002252500D-07 +-7.925391760D-11 2.896580042D-15 0.000000000D+00 2.065551233D+05-4.022468300D+02 +C6H11_M CH2=C(CH3)CH2CH*CH3 HF298=32.72 kcal REF=Burcat G3B3 + 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 136913.032 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23974.800 + 1.373864775D+03-4.061925090D+01 2.061618375D+00 9.410691600D-02-4.443646580D-04 + 1.419125439D-06-1.619252718D-09 0.000000000D+00 1.379007998D+04 1.698304660D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23974.800 +-3.733791860D+05 6.630358630D+03-3.983745290D+01 1.736208240D-01-1.989270922D-04 + 1.259983217D-07-3.316469050D-11 0.000000000D+00-1.687786610D+04 2.496504707D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23974.800 + 1.018858291D+07-4.094168620D+04 7.066722280D+01-6.917291210D-03 1.023638963D-06 +-7.569696000D-11 2.119041003D-15 0.000000000D+00 2.602994208D+05-4.416841300D+02 +C6H11_M Cyclohexyl Radical HF298=18.126 kcal Burcat G3B3 calc + 3 A06/05 C 6.00H 11.00 0.00 0.00 0.00 0 83.1515400 75839.184 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18313.348 +-3.083020735D+03 2.354664682D+02-3.087750730D+00 9.290732070D-02-3.606619480D-04 + 9.791993820D-07-7.842671830D-10 0.000000000D+00 6.190006380D+03 3.781232730D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18313.348 +-5.812965830D+05 1.045901294D+04-6.841362030D+01 2.481550943D-01-2.905526598D-04 + 1.830479336D-07-4.754117800D-11 0.000000000D+00-4.082408480D+04 3.971962190D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18313.348 + 8.557741530D+06-3.904137790D+04 7.082332600D+01-6.908283460D-03 1.260140243D-06 +-1.232608586D-10 5.000606090D-15 0.000000000D+00 2.375589118D+05-4.512219060D+02 +C6H11+_M Cyclohexyl cation HF298=183.636+/-2. kcal Burcat G3B3 + 2 T02/15 C 6.00H 11.00E -1.00 0.00 0.00 0 83.1509914 768333.024 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18731.042 + 2.457749071D+05 8.526831290D+02-2.398894301D+01 1.443646250D-01-1.582186094D-04 + 9.549228210D-08-2.405287629D-11 0.000000000D+00 9.033102860D+04 1.420259402D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18731.042 + 8.911857620D+06-3.966152370D+04 7.145764610D+01-7.228361110D-03 1.343909324D-06 +-1.341468812D-10 5.555028310D-15 0.000000000D+00 3.251166560D+05-4.558043100D+02 +C6H11-_M CyHexyl anion HF298=24.228+/-2. kcal Burcat G3B3 + 2 T02/15 C 6.00H 11.00E 1.00 0.00 0.00 0 83.1520886 101369.952 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18306.735 + 2.646300672D+05 5.842029450D+02-2.268565805D+01 1.375860710D-01-1.433357939D-04 + 8.293262380D-08-2.033731810D-11 0.000000000D+00 1.151148705D+04 1.353397121D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18306.735 + 8.087473440D+06-3.872793080D+04 7.207322910D+01-7.784226590D-03 1.510027860D-06 +-1.565146625D-10 6.699252300D-15 0.000000000D+00 2.372407320D+05-4.590744410D+02 +C6H11I_M IodoCyclohexane Burcat B3LYP/6-311G* HF298=-50+/-4.7 kJ Pedley et al 1986 + 3 A08/05 C 6.00H 11.00I 1.00 0.00 0.00 0 210.0560100 -50000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21419.946 +-2.022503393D+03 2.072599568D+02-4.324075070D+00 1.468412022D-01-7.597135640D-04 + 2.374268238D-06-2.645691571D-09 0.000000000D+00-9.171169000D+03 4.329505290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21419.946 +-6.284296130D+05 1.125157357D+04-7.243096670D+01 2.669385059D-01-3.153381522D-04 + 1.993744198D-07-5.183242170D-11 0.000000000D+00-6.008110150D+04 4.233936630D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21419.946 + 8.470471180D+06-3.923929850D+04 7.386397670D+01-6.896768350D-03 1.253337369D-06 +-1.221247544D-10 4.935453680D-15 0.000000000D+00 2.223952494D+05-4.640383880D+02 +C6H11O2_M Caproyl Radical C5H11COO HF298=-278.4 kJ Burcat Catoire's method + 3 T08/08 C 6.00H 11.00O 2.00 0.00 0.00 0 115.1503400 -278400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27113.776 +-2.993947868D+03 2.255759265D+02-3.245990430D+00 1.656348152D-01-8.612153940D-04 + 2.740096921D-06-3.268460880D-09 0.000000000D+00-3.744731310D+04 4.260156300D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27113.776 +-5.561798300D+05 9.665730870D+03-5.798824640D+01 2.290842199D-01-2.562455456D-04 + 1.544770298D-07-3.882803110D-11 0.000000000D+00-8.133641770D+04 3.537432150D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27113.776 + 6.900754520D+06-3.634307550D+04 7.655216860D+01-9.192591840D-03 1.886423939D-06 +-2.036991569D-10 8.997225540D-15 0.000000000D+00 1.733948691D+05-4.668475730D+02 +C6H12_M trans 3-HEXENE C2H5-CH=CH-C2H5 Burcat G3B3 calc HF298=-50.417 kJ + 3 A03/05 C 6.00H 12.00 0.00 0.00 0.00 0 84.15948 -50417.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23930.808 +-8.212012100D+03 5.864039460D+02-1.194038510D+01 2.368171879D-01-1.217266301D-03 + 3.597368580D-06-4.119062640D-09 0.000000000D+00-1.081810611D+04 7.377868290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23930.808 +-4.409422340D+05 7.708080070D+03-4.671300780D+01 1.934499681D-01-2.229748107D-04 + 1.415448775D-07-3.726789310D-11 0.000000000D+00-4.442313790D+04 2.845847526D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23930.808 + 1.079268011D+07-4.398163230D+04 7.557749190D+01-8.457846940D-03 1.513864853D-06 +-1.439410290D-10 5.655366470D-15 0.000000000D+00 2.556717121D+05-4.786662970D+02 +C6H12_M 1-Hexene HF298=-9.419+/-2 kcal BEF=Burcat G3B3 + 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -39409.096 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24109.621 +-3.205715760D+03 1.550933556D+02 2.638040882D-01 1.155784769D-01-6.566544550D-04 + 2.203766376D-06-2.548932186D-09 0.000000000D+00-8.197963650D+03 2.724183271D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24109.621 +-4.675114020D+05 8.803267130D+03-5.621970330D+01 2.231121664D-01-2.671089584D-04 + 1.734594710D-07-4.632084300D-11 0.000000000D+00-4.758106600D+04 3.390618880D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24109.621 + 1.026598448D+07-4.264153360D+04 7.423441960D+01-7.820151080D-03 1.336457134D-06 +-1.219000999D-10 4.612093450D-15 0.000000000D+00 2.481810061D+05-4.651726180D+02 +C6H12_M 2-Me-1-Penten HF298=-13.261+/-2 kcal REF=Burcat G3B3 + 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -55484.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24262.816 +-2.586252607D+03 1.514336323D+02-1.009271721D+00 1.476207716D-01-9.191004260D-04 + 3.163620690D-06-3.929212130D-09 0.000000000D+00-1.009166973D+04 2.982308836D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24262.816 +-4.740583840D+05 8.636438830D+03-5.285594620D+01 2.069519429D-01-2.386061882D-04 + 1.510124043D-07-3.964069550D-11 0.000000000D+00-4.908110990D+04 3.220565230D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24262.816 + 1.067794337D+07-4.414217160D+04 7.566734110D+01-8.599561710D-03 1.565957781D-06 +-1.516847622D-10 6.073645520D-15 0.000000000D+00 2.557093683D+05-4.770117340D+02 +C6H12_M 2Me-2-Penten HF298=-14.342+/-2. kcal REF=Burcat G3B3 + 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -60006.928 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24489.133 +-2.047545693D+03 1.528807359D+02-2.853418261D+00 1.856106249D-01-1.156046286D-03 + 3.793070470D-06-4.618528170D-09 0.000000000D+00-1.061258870D+04 3.418924490D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24489.133 +-5.633282110D+05 9.630705830D+03-5.489133570D+01 2.018300593D-01-2.218856148D-04 + 1.350575451D-07-3.440424780D-11 0.000000000D+00-5.487359640D+04 3.362697150D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24489.133 + 1.077242416D+07-4.454712440D+04 7.543805190D+01-8.243267290D-03 1.492221108D-06 +-1.443035829D-10 5.781982720D-15 0.000000000D+00 2.578758020D+05-4.776745700D+02 +C6H12_M 4-Me-2-Pentene cis HF298=-12.794+/-2 kcal REF=Burcat G3B3 + 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -53530.096 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.142 +-2.520787411D+03 2.217157588D+02-5.820235720D+00 2.375504086D-01-1.571044377D-03 + 5.304799660D-06-6.682713360D-09 0.000000000D+00-1.000729967D+04 4.486354490D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.142 +-5.681999900D+05 9.907891100D+03-5.777354370D+01 2.126943767D-01-2.396685290D-04 + 1.484851088D-07-3.827573280D-11 0.000000000D+00-5.518139830D+04 3.509246320D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.142 + 1.064419884D+07-4.389678700D+04 7.456327820D+01-7.747903370D-03 1.361315694D-06 +-1.276936779D-10 4.962539960D-15 0.000000000D+00 2.547386479D+05-4.715294420D+02 +C6H12_M 4-Me-2-Pentene trans HF298=-13.597+/-2 kcal REF=Burcat G3B3 + 3 T10/10 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -56889.848 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24504.212 +-4.980379360D+03 3.665128370D+02-8.850145990D+00 2.636885333D-01-1.651896633D-03 + 5.306353160D-06-6.410443270D-09 0.000000000D+00-1.091493228D+04 5.792679450D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24504.212 +-5.951611840D+05 1.026357591D+04-5.924913520D+01 2.153500089D-01-2.420230122D-04 + 1.495834857D-07-3.849864580D-11 0.000000000D+00-5.736180870D+04 3.597375300D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24504.212 + 1.059879925D+07-4.392948240D+04 7.476410360D+01-7.869589220D-03 1.394004992D-06 +-1.318920361D-10 5.171975300D-15 0.000000000D+00 2.543701719D+05-4.727989450D+02 +C6H12_M MethylCyclopentan HF298=-105.855+/-8 kJ Burcat G3B3 + 3 T 5/16 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -105855.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19198.178 + 1.958901927D+02 5.791476760D+01-7.683882480D-01 1.200673447D-01-8.143622960D-04 + 3.023422823D-06-3.866395090D-09 0.000000000D+00-1.513442846D+04 2.461485388D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19198.178 +-6.626935020D+05 1.209266504D+04-7.869106630D+01 2.759949820D-01-3.249056510D-04 + 2.055165136D-07-5.350839850D-11 0.000000000D+00-7.016889890D+04 4.543761680D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19198.178 + 9.488786950D+06-4.247051840D+04 7.494820790D+01-7.326666310D-03 1.318712955D-06 +-1.272664179D-10 5.094711790D-15 0.000000000D+00 2.368800418D+05-4.810347630D+02 +C6H12_M ethyl-Cyclobutane HF298=-27.7+/-0.7 kJ Fuchs & Hallman Can J Chem 1983,503 + 3 T 8/14 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -27700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20592.701 +-2.279177956D+03 1.891234851D+02-3.190037040D+00 1.575989903D-01-1.047728747D-03 + 3.707701410D-06-4.617435010D-09 0.000000000D+00-6.369727120D+03 3.615377680D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20592.701 +-6.033655230D+05 1.130378484D+04-7.431317650D+01 2.688412728D-01-3.218615670D-04 + 2.068607571D-07-5.457698310D-11 0.000000000D+00-5.709171240D+04 4.317911010D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20592.701 + 9.844803240D+06-4.283567220D+04 7.503103190D+01-7.607184590D-03 1.338347854D-06 +-1.254696051D-10 4.865898290D-15 0.000000000D+00 2.493154787D+05-4.785590690D+02 +C6H12N2_M TriethylenediAmine N(-CH2CH2-)3N HF298=22.861+/-2 kcal Burcat G3B3 + 3 T 6/16 C 6.00H 12.00N 2.00 0.00 0.00 0 112.1729600 95650.424 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18837.236 +-2.653013753D+03 1.164580185D+02 2.502641866D+00 6.142441420D-03 1.693326943D-04 +-4.102865970D-07 7.283657690D-10 0.000000000D+00 8.797177820D+03 1.738264611D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18837.236 +-6.892572430D+05 1.286856501D+04-8.896146950D+01 3.208938080D-01-3.813250670D-04 + 2.409728401D-07-6.248186980D-11 0.000000000D+00-4.894422710D+04 5.038090470D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18837.236 + 9.050682620D+06-4.373929020D+04 8.240394190D+01-7.709679600D-03 1.403310134D-06 +-1.369587804D-10 5.543710700D-15 0.000000000D+00 2.649690973D+05-5.296917850D+02 +C6H12O_M Cyclohexanol chair HF298=-70.052+/-2 kcal REF=Burcat.G3B3 + 3 T12/11 C 6.00H 12.00O 1.00 0.00 0.00 0 100.1588800 -293097.568 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19659.033 +-9.824394970D+03 6.226612520D+02-1.021596108D+01 1.283827478D-01-2.598115930D-04 + 1.979450083D-08 1.001783025D-09 0.000000000D+00-3.968633960D+04 7.145038630D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19659.033 +-6.385663930D+05 1.127520569D+04-7.437463220D+01 2.756049040D-01-3.255468230D-04 + 2.057706138D-07-5.342451410D-11 0.000000000D+00-8.921488290D+04 4.285832550D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19659.033 + 9.215266330D+06-4.181803600D+04 7.705244430D+01-6.884484670D-03 1.210710460D-06 +-1.141803327D-10 4.467762170D-15 0.000000000D+00 2.090779124D+05-4.912226160D+02 +C6H12O_M Oxepane Cy HF298=-53.663+/-2 kcal REF=Burcat G3B3 + 3 T12/11 C 6.00H 12.00O 1.00 0.00 0.00 0 100.1588800 -224525.992 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20186.701 +-4.890825120D+03 3.129954550D+02-4.217701570D+00 1.142345028D-01-4.916194560D-04 + 1.448739197D-06-1.454751415D-09 0.000000000D+00-3.045701926D+04 4.281975370D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20186.701 +-7.028868550D+05 1.229447608D+04-7.806645860D+01 2.742265775D-01-3.114716692D-04 + 1.908400843D-07-4.842570390D-11 0.000000000D+00-8.592601570D+04 4.524668550D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20186.701 + 9.618016800D+06-4.431997280D+04 8.011391650D+01-8.070705640D-03 1.495707886D-06 +-1.486711954D-10 6.127688230D-15 0.000000000D+00 2.321802761D+05-5.142899080D+02 +C6H12O_M 2,5-BiMethylTetraHydroFuran HF298=-62.722+/-2. kcal Burcat G3B3 + 3 T10/14 C 6.00H 12.00O 1.00 0.00 0.00 0 100.1588800 -262428.848 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21612.494 +-8.094028250D+03 6.222689570D+02-1.488164044D+01 2.736877070D-01-1.538153786D-03 + 4.780543540D-06-5.599209450D-09 0.000000000D+00-3.608944790D+04 8.394432450D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21612.494 +-6.356657860D+05 1.141906567D+04-7.381325540D+01 2.723694932D-01-3.222937180D-04 + 2.046557188D-07-5.341698110D-11 0.000000000D+00-8.638634400D+04 4.282525520D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21612.494 + 9.475832620D+06-4.235392440D+04 7.717426340D+01-7.172515170D-03 1.278288717D-06 +-1.221273480D-10 4.839453870D-15 0.000000000D+00 2.166120576D+05-4.907896870D+02 +C6H12O2_M Caproic Acid C5H11COOH HF298=-119.074 +/-2 kcal REF=Burcat G3B3 + 3 T01/08 C 6.00H 12.00O 2.00 0.00 0.00 0 116.1582800 -498205.616 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27172.240 + 3.566961240D+03-1.252685587D+02 1.985394661D+00 1.532534975D-01-1.023189315D-03 + 3.722015510D-06-4.902134170D-09 0.000000000D+00-6.262423840D+04 1.550456877D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27172.240 +-6.492910320D+05 1.122048464D+04-6.645911070D+01 2.476198073D-01-2.779317962D-04 + 1.693664415D-07-4.287227000D-11 0.000000000D+00-1.150776412D+05 4.004649350D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27172.240 + 9.872581550D+06-4.401666300D+04 8.117673520D+01-8.090856040D-03 1.494210706D-06 +-1.478026704D-10 6.059630710D-15 0.000000000D+00 1.978893084D+05-5.075607450D+02 +C6H12O2_M Valeric Acid Methyl ester C4H9COOCH3 HF298=-107.277+/-2 kcal Burcat + 3 T04/08 C 6.00H 12.00O 2.00 0.00 0.00 0 116.1582800 -448846.968 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28876.372 +-5.464630480D+02 8.314374240D+01-2.229336636D+00 2.145742974D-01-1.394085194D-03 + 4.848882010D-06-6.321776620D-09 0.000000000D+00-5.764690640D+04 3.355846940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28876.372 +-6.392838340D+05 1.076942188D+04-6.059487510D+01 2.267907308D-01-2.425909914D-04 + 1.413846934D-07-3.458549390D-11 0.000000000D+00-1.076211398D+05 3.728100680D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28876.372 + 9.255491670D+06-4.339097170D+04 8.300455200D+01-1.012060215D-02 1.982853650D-06 +-2.059299310D-10 8.808574700D-15 0.000000000D+00 1.982108001D+05-5.151799290D+02 +C6H12O2_M Butyric Acid Ethyl ester C3H7COOC2H5 HF298=-110.627+/-2 kcal Burcat + 3 T04/08 C 6.00H 12.00O 2.00 0.00 0.00 0 116.1582800 -462863.368 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28470.573 +-2.286068590D+03 2.399001424D+02-6.745853060D+00 2.780442157D-01-1.856403244D-03 + 6.390235710D-06-8.265639380D-09 0.000000000D+00-5.975604120D+04 5.192910270D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28470.573 +-6.704580840D+05 1.145694714D+04-6.547269080D+01 2.387667752D-01-2.579060858D-04 + 1.523559693D-07-3.780010220D-11 0.000000000D+00-1.122915488D+05 4.000443670D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28470.573 + 9.999182160D+06-4.634645750D+04 8.622140600D+01-1.115063928D-02 2.232676755D-06 +-2.360555906D-10 1.024240582D-14 0.000000000D+00 2.148074919D+05-5.390304600D+02 +C6H12O6_M alfa D Glucose cr HF298(cr)=-1273.7+/-1.2 kJ Kabo et al JCT 59,2013,87 + 1 T 6/15 C 6.00H 12.00O 6.00 0.00 0.00 0 180.1558800 -1273700.000 + 200.000 420.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 111.000 +-1.643650880D+06 3.134318535D+04-2.410443518D+02 1.048454350D+00-2.078092968D-03 + 2.296065680D-06-1.004704715D-09 0.000000000D+00-2.977201838D+05 1.255918805D+03 +C6H12O6_M alfa/beta Glucopyranose Ring HF298=-248.6+/-3 kcal Osmont Comb Flame + 3 T 6/10 C 6.00H 12.00O 6.00 0.00 0.00 0 180.1558800 -1040142.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33951.781 +-6.755944460D+03 3.455404720D+02-1.085461320D+00 3.630515560D-02 7.387583060D-04 +-3.644967000D-06 5.875293000D-09 0.000000000D+00-1.304355376D+05 4.243007800D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33951.781 +-6.652720120D+05 1.151264623D+04-7.552229130D+01 3.334697760D-01-4.153722490D-04 + 2.687005697D-07-7.023172350D-11 0.000000000D+00-1.820581867D+05 4.400155550D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33951.781 + 8.260807350D+06-3.832985500D+04 8.607406970D+01-4.705665480D-03 6.308597770D-07 +-3.948696840D-11 7.264977660D-16 0.000000000D+00 9.312987470D+04-5.194362290D+02 +C6H12O6_M Linear Glucose CH2OH(CHOH)4CH2OH HF298=-1016.24+/-12.5 kJ Osmont C&F + 3 T10/14 C 6.00H 12.00O 6.00 0.00 0.00 0 180.1558800 -1016240.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33542.809 +-2.317186688D+04 1.724109587D+03-4.443715350D+01 5.947331120D-01-2.690754134D-03 + 6.723491260D-06-6.688158220D-09 0.000000000D+00-1.316729413D+05 2.117350035D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33542.809 +-5.812610160D+05 9.359109020D+03-5.680763210D+01 2.695584209D-01-3.228722690D-04 + 2.048866595D-07-5.302658310D-11 0.000000000D+00-1.700700058D+05 3.408828020D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33542.809 + 9.049378210D+06-4.032886290D+04 8.612425230D+01-5.003663000D-03 7.276339350D-07 +-5.380659580D-11 1.511879958D-15 0.000000000D+00 1.099050045D+05-5.235097320D+02 +C6H12O6_M D-Mannose HF298=-1032.02 kJ Chemeo 9/15 Joback Method + 3 T 9/15 C 6.00H 12.00O 6.00 0.00 0.00 0 180.1558800 -1032020.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33506.961 +-1.997008482D+04 1.486105629D+03-3.758818490D+01 5.009218890D-01-2.070292432D-03 + 4.787163570D-06-4.375408870D-09 0.000000000D+00-1.328194583D+05 1.862506827D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33506.961 +-5.780649280D+05 9.134037020D+03-5.477648680D+01 2.628540968D-01-3.123675859D-04 + 1.969144652D-07-5.067543360D-11 0.000000000D+00-1.710605669D+05 3.315490650D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33506.961 + 9.041899630D+06-4.021735850D+04 8.593749920D+01-4.913778670D-03 7.067762570D-07 +-5.141328060D-11 1.403000950D-15 0.000000000D+00 1.073846940D+05-5.207933500D+02 +C6H12O7_M Glutonic acid C(O)OH(CH(OH))4CH2OH HF298=-317.7 kcal Vasiliu JPC C 115 + 3 T10/14 C 6.00H 12.00O 7.00 0.00 0.00 0 196.1552800 -1329256.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36380.441 +-1.088056802D+04 9.617605350D+02-2.855798394D+01 4.806041370D-01-2.305781862D-03 + 6.338201380D-06-7.045006790D-09 0.000000000D+00-1.670880681D+05 1.419071480D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36380.441 +-7.282957700D+05 1.172602475D+04-6.905266030D+01 3.024337170D-01-3.558533630D-04 + 2.211297449D-07-5.609903620D-11 0.000000000D+00-2.192455592D+05 4.114665680D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36380.441 + 9.204917140D+06-4.193716980D+04 9.071832770D+01-5.113699640D-03 7.359328030D-07 +-5.364863870D-11 1.471849276D-15 0.000000000D+00 8.059523740D+04-5.519334660D+02 +C6H13_M n-hexyl-1 HF298=38.5 kJ NIST 94 Cp,S,H-H0 from TRC(10/83) tuvw-1930. + 2 T 4/16 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 38500.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28983.000 +-1.427278226D+06 2.248828096D+04-1.297492242D+02 4.279797330D-01-5.556013180D-04 + 3.791256940D-07-1.048462406D-10 0.000000000D+00-1.044144612D+05 7.497186770D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28983.000 + 5.967899110D+06-3.299013460D+04 6.869064200D+01-4.224964820D-03 5.496411760D-07 +-2.292708809D-11-5.087058770D-16 0.000000000D+00 1.923088725D+05-4.185355240D+02 +C6H13_M 2-Hexyl Radical CH3CH*CH2CH2CH2CH3 Burcat G3B3 calc + 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 28158.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28212.843 +-1.880440377D+03 1.256713705D+02-8.689305310D-01 1.445703828D-01-6.592710100D-04 + 1.790201523D-06-1.718071786D-09 0.000000000D+00-4.001809480D+02 3.068715068D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28212.843 +-5.038922730D+05 8.739783290D+03-5.104075700D+01 2.126903528D-01-2.497277233D-04 + 1.608880572D-07-4.285619570D-11 0.000000000D+00-4.042617680D+04 3.151687118D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28212.843 + 1.150349709D+07-4.678144520D+04 8.151687110D+01-9.650763540D-03 1.765892250D-06 +-1.712840368D-10 6.857439380D-15 0.000000000D+00 2.815822214D+05-5.104594850D+02 +C6H13_M 2-Methyl-1-Pentyl CH2*CH(CH3)CH2CH2CH3 Burcat G3B3 calc. + 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 35635.128 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26199.739 +-4.266677090D+03 2.879462741D+02-4.234718660D+00 1.434075224D-01-4.858239940D-04 + 9.039717000D-07-3.696658260D-10 0.000000000D+00 2.081313728D+02 4.471705150D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26199.739 +-5.398273460D+05 8.983831340D+03-5.188463690D+01 2.100437626D-01-2.432497234D-04 + 1.542967072D-07-4.048413290D-11 0.000000000D+00-4.071403430D+04 3.176550850D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26199.739 + 1.085443572D+07-4.442038350D+04 7.777764170D+01-8.441001480D-03 1.538739158D-06 +-1.494546501D-10 6.003724330D-15 0.000000000D+00 2.680809380D+05-4.882772350D+02 +C6H13_M 2-Methyl-5-Pentyl (CH3)2CHCH2CH2CH2* Burcat G3B3 calc. + 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 32367.424 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26304.214 + 4.004131470D+02-4.400652740D+01 4.058258620D+00 6.240944140D-02-1.138899880D-04 + 5.497303320D-08 4.194326560D-10 0.000000000D+00 8.710108870D+02 1.171982835D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26304.214 +-4.913970480D+05 8.433666950D+03-4.948373720D+01 2.039942068D-01-2.364184195D-04 + 1.509366250D-07-3.991709010D-11 0.000000000D+00-3.831092170D+04 3.057046663D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26304.214 + 1.139844501D+07-4.604948620D+04 7.905359900D+01-8.783803740D-03 1.580337642D-06 +-1.512185838D-10 5.981610340D-15 0.000000000D+00 2.782413057D+05-4.965775500D+02 +C6H13_M 2-Methyl-2Pentyl (tertiary) (CH3)2C*CH2CH2CH3 Burcat G3B3 + 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 17208.792 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 +-4.918753090D+03 3.960677810D+02-9.206956030D+00 2.364431926D-01-1.224679548D-03 + 3.569955590D-06-4.037204170D-09 0.000000000D+00-2.308202356D+03 6.275383360D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 +-4.907556760D+05 8.168127500D+03-4.592390870D+01 1.893434371D-01-2.116348904D-04 + 1.319947521D-07-3.443626530D-11 0.000000000D+00-3.921328550D+04 2.868050850D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 + 1.152969647D+07-4.690577560D+04 8.027625620D+01-9.476240790D-03 1.764079871D-06 +-1.746642931D-10 7.144574280D-15 0.000000000D+00 2.814745676D+05-5.064526350D+02 +C6H13_M 2Methyl-4-Pentyl (CH3)2CHCH2CH*CH3 Burcat G3B3 + 3 A07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 20079.016 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 +-2.755526026D+03 1.942121532D+02-2.317269134D+00 1.248732119D-01-3.741767940D-04 + 5.637084730D-07 2.721021189D-11 0.000000000D+00-1.371973873D+03 3.531538920D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 +-4.878944190D+05 8.031108180D+03-4.521317030D+01 1.898097043D-01-2.146199234D-04 + 1.350228282D-07-3.541152780D-11 0.000000000D+00-3.828958320D+04 2.807015058D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 + 1.158601727D+07-4.658648690D+04 7.966253790D+01-9.003929540D-03 1.622270617D-06 +-1.554429165D-10 6.158684530D-15 0.000000000D+00 2.802307172D+05-5.035924270D+02 +C6H13_M 2Methyl-4-Pentyl (CH3)2CHCH2CH*CH3 Burcat G3B3 + 3 T07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 20079.016 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 +-2.755563788D+03 1.942146931D+02-2.317337404D+00 1.248741494D-01-3.741837310D-04 + 5.637347570D-07 2.717029550D-11 0.000000000D+00-1.371982065D+03 3.670195450D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 +-4.878944290D+05 8.031108280D+03-4.521317090D+01 1.898097060D-01-2.146199260D-04 + 1.350228302D-07-3.541152840D-11 0.000000000D+00-3.828958370D+04 2.820878033D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26420.123 + 1.158600782D+07-4.658646570D+04 7.966251860D+01-9.003920780D-03 1.622268489D-06 +-1.554426544D-10 6.158671690D-15 0.000000000D+00 2.802305767D+05-5.022059910D+02 +C6H13_M 2-Methyl-2Pentyl (tertiary) (CH3)2C*CH2CH2CH3 Burcat G3B3 calc + 3 T07/05 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 17208.792 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 +-4.918753090D+03 3.960677810D+02-9.206956030D+00 2.364431926D-01-1.224679548D-03 + 3.569955590D-06-4.037204170D-09 0.000000000D+00-2.308202356D+03 6.275383360D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 +-4.907556760D+05 8.168127500D+03-4.592390870D+01 1.893434371D-01-2.116348904D-04 + 1.319947521D-07-3.443626530D-11 0.000000000D+00-3.921328550D+04 2.868050850D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26392.058 + 1.152969647D+07-4.690577560D+04 8.027625620D+01-9.476240790D-03 1.764079871D-06 +-1.746642931D-10 7.144574280D-15 0.000000000D+00 2.814745676D+05-5.064526350D+02 +C6H13N3O5_M Butyl-NENA Ethyl-1-Nitroamine-2-Nitrate HF298=-41.9 kcal NIST 94 + 3 T 8/14 C 6.00H 13.00N 3.00O 5.00 0.00 0 207.1846400 -175309.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41838.864 + 6.370118920D+03-3.759904270D+02 9.094564360D+00 1.700942239D-01-1.235311022D-03 + 4.948242360D-06-6.968405640D-09 0.000000000D+00-2.480950719D+04-1.239555922D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41838.864 +-8.082771790D+05 1.412453143D+04-8.302720650D+01 3.309558690D-01-3.715805660D-04 + 2.236952310D-07-5.579701560D-11 0.000000000D+00-9.135985850D+04 4.984011480D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41838.864 + 1.138943634D+07-5.433555450D+04 1.103847401D+02-1.196092197D-02 2.311934664D-06 +-2.370878565D-10 1.001942340D-14 0.000000000D+00 2.919806629D+05-6.833395880D+02 +C6H14_M 2-MethylPentane (CH3)2CHCH2CH2CH3 HF298=-41.032+/-2 kcal Burcat G3B3 + 3 T 3/10 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -171677.888 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27105.192 +-5.068010480D+03 3.895827920D+02-8.427486840D+00 2.161627410D-01-1.023577791D-03 + 2.833832037D-06-3.038695812D-09 0.000000000D+00-2.511028765D+04 5.889731590D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27105.192 +-5.403268590D+05 8.924589630D+03-5.073937720D+01 2.061290735D-01-2.297827122D-04 + 1.426529460D-07-3.701427130D-11 0.000000000D+00-6.557712830D+04 3.111700749D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27105.192 + 1.251193582D+07-5.073931510D+04 8.619772560D+01-1.001652589D-02 1.850732779D-06 +-1.820330012D-10 7.401100480D-15 0.000000000D+00 2.818477462D+05-5.492105750D+02 +C6H14_M 3-MethylPentane HF298=-40.637+/-2 kcal Burcat G3B3 + 3 T 4/10 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -170025.208 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25975.996 +-2.384654982D+03 2.008561747D+02-3.411115750D+00 1.561270666D-01-7.211764850D-04 + 2.057904160D-06-2.235985528D-09 0.000000000D+00-2.417110539D+04 3.942641250D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25975.996 +-5.473828340D+05 9.120458870D+03-5.240585750D+01 2.070968005D-01-2.304149524D-04 + 1.427622795D-07-3.697945830D-11 0.000000000D+00-6.605880550D+04 3.210199050D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25975.996 + 1.253914133D+07-5.078225450D+04 8.522244020D+01-1.002513817D-02 1.852522496D-06 +-1.822343599D-10 7.410456600D-15 0.000000000D+00 2.826699377D+05-5.436524910D+02 +C6H14_M 2,2-DiMethylButane HF298=-44.007+/-2 kcal Burcat G3B3 + 3 T 7/10 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -184125.288 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25947.143 +-2.507745156D+03 1.995652173D+02-2.957161969D+00 1.189975540D-01-2.806426914D-04 + 2.607725353D-07 2.850591672D-10 0.000000000D+00-2.586615281D+04 3.658355260D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25947.143 +-4.838568880D+05 7.547746310D+03-4.057233730D+01 1.720965240D-01-1.802748705D-04 + 1.073926757D-07-2.710928443D-11 0.000000000D+00-6.093115520D+04 2.545114604D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25947.143 + 1.258340922D+07-5.036131440D+04 8.417065830D+01-9.347493910D-03 1.712211819D-06 +-1.676767586D-10 6.802734710D-15 0.000000000D+00 2.789412542D+05-5.390331480D+02 +C6H14_M 2,3-DimethylButane (CH3)2CH-CH(CH3)2 HF298=-42.051+/-2 kcal Burcat G3B3 + 3 T 7/10 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -175941.384 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25752.701 +-2.058108108D+03 1.763743883D+02-2.583218366D+00 1.175650456D-01-2.863640470D-04 + 2.700715671D-07 3.101650747D-10 0.000000000D+00-2.477532965D+04 3.490423830D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25752.701 +-5.342938920D+05 8.389471860D+03-4.554834260D+01 1.842416943D-01-1.953981809D-04 + 1.169613320D-07-2.955431944D-11 0.000000000D+00-6.385220320D+04 2.823491769D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25752.701 + 1.249714377D+07-5.030074530D+04 8.416446430D+01-9.358799100D-03 1.716828022D-06 +-1.683703518D-10 6.840105000D-15 0.000000000D+00 2.793495226D+05-5.391537150D+02 +C6H14O_M 1-hexanol HF298=-314.7+/-1.4 kJ Green Chem.Ind (London)(1960),1215 + 3 T 6/06 C 6.00H 14.00O 1.00 0.00 0.00 0 102.1747600 -314700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24467.863 +-6.261505910D+03 5.721145540D+02-1.643941240D+01 3.273400450D-01-1.882220133D-03 + 5.854378100D-06-6.950347570D-09 0.000000000D+00-4.245885700D+04 8.877883110D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24467.863 +-7.189511950D+05 1.241130261D+04-7.645043160D+01 2.790664225D-01-3.199414960D-04 + 1.990483981D-07-5.126143670D-11 0.000000000D+00-9.812789080D+04 4.477539720D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24467.863 + 1.113481400D+07-4.871701050D+04 8.666552630D+01-8.273563640D-03 1.480576732D-06 +-1.422054098D-10 5.669914940D-15 0.000000000D+00 2.489428758D+05-5.540035370D+02 +C6H14O_M 2-hexanol CH3CH2CH2CH2CH(OH)CH3 HF298=-80.775+/-2. kcal Burcat G3B3 + 3 T 7/10 C 6.00H 14.00O 1.00 0.00 0.00 0 102.1747600 -337962.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25861.358 +-8.524905460D+03 7.155808000D+02-1.986334397D+01 3.656040010D-01-2.010189923D-03 + 5.969829690D-06-6.861408980D-09 0.000000000D+00-4.590011910D+04 1.028345383D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25861.358 +-7.305278600D+05 1.229125794D+04-7.343944350D+01 2.708810072D-01-3.099181354D-04 + 1.926455783D-07-4.954161230D-11 0.000000000D+00-1.008912093D+05 4.331713060D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25861.358 + 1.143450314D+07-4.879398390D+04 8.628573570D+01-8.021177760D-03 1.411009850D-06 +-1.331802840D-10 5.217714720D-15 0.000000000D+00 2.474705786D+05-5.500633790D+02 +C6H14O_M 3-Hexanol CH3CH2CH(OH)CH2CH2CH3 HF298=-332.8 kJ Wiberg JPC 88,(1984), + 3 D02/11 C 6.00H 14.00O 1.00 0.00 0.00 0 102.1747600 -332800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27566.582 +-9.202457980D+03 8.039019890D+02-2.360929214D+01 4.321225930D-01-2.446002096D-03 + 7.379898570D-06-8.651439550D-09 0.000000000D+00-4.572137530D+04 1.147556763D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27566.582 +-6.975429360D+05 1.181457810D+04-7.064226010D+01 2.702357001D-01-3.145672978D-04 + 1.984474822D-07-5.163031640D-11 0.000000000D+00-9.821843610D+04 4.158596870D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27566.582 + 1.127153520D+07-4.784503860D+04 8.600928670D+01-7.690655270D-03 1.334514860D-06 +-1.240832847D-10 4.783291980D-15 0.000000000D+00 2.421915722D+05-5.466687440D+02 +C6H14O_M DiPropyl ether HF298=-69.922+/-2. kcal REF=Burcat G3B3 + 3 T10/15 C 6.00H 14.00O 1.00 0.00 0.00 0 102.1747600 -292553.648 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26354.533 +-4.716026000D+03 5.239065960D+02-1.616786399D+01 3.595539280D-01-2.209318070D-03 + 7.182196050D-06-8.981596540D-09 0.000000000D+00-3.982146700D+04 8.599572000D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26354.533 +-6.961252120D+05 1.178510139D+04-6.944396430D+01 2.546150001D-01-2.840518827D-04 + 1.738015012D-07-4.431498250D-11 0.000000000D+00-9.309256960D+04 4.135293680D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26354.533 + 1.200831167D+07-5.121548860D+04 8.899033970D+01-9.716876070D-03 1.799057700D-06 +-1.779870312D-10 7.290728880D-15 0.000000000D+00 2.678829301D+05-5.692254030D+02 +C6H14O2_M 1,6-n-Hexadiol HOCH2(CH2)4CH2OH HF298=-111.72 kcal RMG + 3 T 9/14 C 6.00H 14.00O 2.00 0.00 0.00 0 118.1741600 -467436.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28545.368 +-8.111203840D+03 6.980864860D+02-2.075651248D+01 4.204736960D-01-2.447943295D-03 + 7.426983370D-06-8.661576020D-09 0.000000000D+00-6.171374730D+04 1.052942968D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28545.368 +-8.945584550D+05 1.495008245D+04-8.732508820D+01 3.081306287D-01-3.516110590D-04 + 2.162976919D-07-5.495933490D-11 0.000000000D+00-1.293537733D+05 5.145029440D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28545.368 + 1.127617906D+07-4.923739720D+04 8.920207050D+01-7.904187870D-03 1.375118782D-06 +-1.283981514D-10 4.977303260D-15 0.000000000D+00 2.331502162D+05-5.650629000D+02 +C6H14O3_M DiEthylene Glycol dimethyl ether HF298=-521.3 kJ REF=Stewart 2004 + 3 T10/15 C 6.00H 14.00O 3.00 0.00 0.00 0 134.1735600 -521300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33107.005 + 4.589584590D+03-2.079759484D+02 2.210167633D+00 1.789122585D-01-9.312628870D-04 + 2.693613131D-06-2.937849513D-09 0.000000000D+00-6.583532280D+04 1.092329562D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33107.005 +-9.188312770D+05 1.454386960D+04-7.752058940D+01 2.743586328D-01-2.935279749D-04 + 1.717535126D-07-4.206423790D-11 0.000000000D+00-1.354523755D+05 4.693012890D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33107.005 + 1.147050295D+07-5.100241130D+04 9.380070400D+01-9.169154140D-03 1.688744554D-06 +-1.712863121D-10 7.281736960D-15 0.000000000D+00 2.363185493D+05-5.907860800D+02 +C6H14O6_M Sorbitol HOCH2(CHOH)4CH2OH HF298=-277.8 kcal Vasiliu et al JPC C 115 + 3 T10/14 C 6.00H 14.00O 6.00 0.00 0.00 0 182.1717600 -1162315.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33962.687 +-1.694322377D+04 1.269380450D+03-3.153388973D+01 4.185517370D-01-1.520829445D-03 + 3.055199209D-06-2.157637050D-09 0.000000000D+00-1.478571683D+05 1.616801414D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33962.687 +-7.013504680D+05 1.144357558D+04-7.167594510D+01 3.193944000D-01-3.878421030D-04 + 2.482365169D-07-6.455198920D-11 0.000000000D+00-1.972062334D+05 4.205010960D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33962.687 + 1.036374737D+07-4.514331390D+04 9.348294530D+01-5.016727620D-03 6.554684400D-07 +-3.967842280D-11 6.634260480D-16 0.000000000D+00 1.214532501D+05-5.746475310D+02 +C6H15BI_M Bi(C2H5)3 TriethylBismuth HF298=216. kJ Webbook estim + 3 T 6/13 C 6.00H 15.00BI 1.00 0.00 0.00 0 296.1636800 216000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33637.464 +-4.008003390D+03 4.307325120D+02-1.066427889D+01 3.349800520D-01-2.018333019D-03 + 6.250684750D-06-7.270869880D-09 0.000000000D+00 2.069823885D+04 7.211285340D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33637.464 +-7.501116360D+05 1.314953468D+04-7.702151250D+01 2.920106987D-01-3.522410100D-04 + 2.295280941D-07-6.133416190D-11 0.000000000D+00-3.878555560D+04 4.664068860D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33637.464 + 1.316723565D+07-5.302252960D+04 9.155023870D+01-9.909089540D-03 1.704706134D-06 +-1.548117816D-10 5.781485540D-15 0.000000000D+00 3.417911930D+05-5.710859960D+02 +C6H15N_M (C2H5)3N HF298=-23.111+/-2. kcal Burcat G3B3 =-96.7+/-8. kJ + 3 T 2/13 C 6.00H 15.00N 1.00 0.00 0.00 0 101.1900400 -96696.424 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29817.486 +-9.133050040D+02-5.870076450D+01 5.967720600D+00 8.524421520D-02-4.430756960D-04 + 1.485771849D-06-1.611297490D-09 0.000000000D+00-1.512763305D+04 2.607519375D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29817.486 +-7.005520710D+05 1.223425807D+04-7.256787780D+01 2.710673824D-01-3.127827439D-04 + 1.969582305D-07-5.134073740D-11 0.000000000D+00-7.169892750D+04 4.344757150D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29817.486 + 1.334566735D+07-5.478634440D+04 9.341796890D+01-1.088723453D-02 1.957192725D-06 +-1.866413706D-10 7.351156340D-15 0.000000000D+00 3.144039624D+05-5.946488030D+02 +C6H15O+_M Oxonium triethyl (C2H5)3O+ HF298=414.698+/-8 kJ Burcat G3B3 + 2 T11/14 C 6.00H 15.00E -1.00 0.00 0.00 0 87.1827514 414698.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27192.370 +-2.701289238D+05 6.196473680D+03-3.996865600D+01 1.856656699D-01-1.940157159D-04 + 1.143161408D-07-2.843369142D-11 0.000000000D+00 1.883142414D+04 2.436344984D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27192.370 + 1.341686134D+07-5.439084330D+04 9.216421420D+01-9.195789640D-03 1.648129611D-06 +-1.588437458D-10 6.363756340D-15 0.000000000D+00 3.740480860D+05-5.947730040D+02 +C6H15PO3_M TriEthylPhosphate (C2H5)3PO3 HF298=-808.0+/-4. kJ Dorofeeva JPC A 2007 + 3 T 8/16 C 6.00H 15.00P 1.00O 3.00 0.00 0 166.1552610 -808000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38450.049 +-3.300509020D+03 2.704802943D+02-7.836185070D+00 3.393826010D-01-2.110120786D-03 + 7.101124300D-06-9.142128890D-09 0.000000000D+00-1.025973354D+05 5.454272380D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38450.049 +-6.442047930D+05 1.096251052D+04-6.131321730D+01 2.600671972D-01-2.922213514D-04 + 1.802804923D-07-4.629009190D-11 0.000000000D+00-1.528314397D+05 3.776522000D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38450.049 + 1.380502838D+07-5.738510060D+04 1.039463367D+02-1.138949813D-02 2.053414340D-06 +-1.966293821D-10 7.783409710D-15 0.000000000D+00 2.419832755D+05-6.521394670D+02 +C6H15P_M (C2H5)3P HF298=-35.006+/-2. kcal Burcat G3B3 =-146.465+/-8. kJ + 3 T 2/13 C 6.00H 15.00P 1.00 0.00 0.00 0 118.1570610 -146465.104 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31413.462 + 6.346042240D+02-3.591101960D+01 1.294563103D+00 1.986198092D-01-1.393338297D-03 + 5.093199270D-06-6.706196910D-09 0.000000000D+00-2.123644272D+04 1.765759798D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31413.462 +-5.957600090D+05 1.097660205D+04-6.759388390D+01 2.708628642D-01-3.260004660D-04 + 2.125359675D-07-5.686618390D-11 0.000000000D+00-7.155290280D+04 4.048180880D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31413.462 + 1.313459137D+07-5.315000650D+04 9.190158760D+01-1.019848713D-02 1.791537342D-06 +-1.664542025D-10 6.371632050D-15 0.000000000D+00 2.987206647D+05-5.803510120D+02 +C6H15P+_M TriEthylPhosphine (C2H5)3P+ HF298=577.8+/-4. kJ T.Baer JPC A 2007,16 + 2 T 8/16 C 6.00H 15.00P 1.00E -1.00 0.00 0 118.1565124 577800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32095.560 + 2.167937463D+05 3.769168530D+02-1.225177484D+01 1.323865619D-01-1.394474210D-04 + 8.520680140D-08-2.208063562D-11 0.000000000D+00 6.691532880D+04 9.113684260D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32095.560 + 1.435517363D+07-5.632193370D+04 9.566931640D+01-1.111263270D-02 2.001437606D-06 +-1.917198020D-10 7.600911920D-15 0.000000000D+00 4.063263630D+05-6.082664260D+02 +C6N4_M TetraCyanoEthylene (CN)2C=C(CN)2 HF298=163.32+/-2. kcal Burcat G3B3 + 3 T 2/16 C 6.00N 4.00 0.00 0.00 0.00 0 128.0911600 683330.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26527.603 + 9.621966600D+03-6.935137490D+02 2.120554642D+01-1.552553927D-01 1.287345625D-03 +-4.156645390D-06 5.050618440D-09 0.000000000D+00 8.122011000D+04-6.089578240D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26527.603 + 1.959683823D+05-3.514778900D+03 2.691801235D+01-8.694423440D-03 2.189110539D-05 +-1.732333704D-08 4.749653670D-12 0.000000000D+00 9.506783980D+04-1.159621835D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26527.603 + 1.658891355D+06-1.022664966D+04 3.486448080D+01-2.554838798D-03 5.370887180D-07 +-5.945863280D-11 2.686868822D-15 0.000000000D+00 1.356298919D+05-1.768653127D+02 +C6N6O12_M Hexanitrobenzene HF298=4.18 kcal Purdue AAE Propulsion Database + 3 T 8/14 C 6.00N 6.00O 12.00 0.00 0.00 0 348.0974400 17489.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 57314.007 +-1.412787860D+04 1.201176517D+03-3.581570290D+01 8.276722660D-01-5.242421020D-03 + 1.743527154D-05-2.273699118D-08 0.000000000D+00-8.412342040D+03 1.646445223D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 57314.007 +-3.896105790D+05 6.415823550D+03-2.714537127D+01 2.059483052D-01-2.108667282D-04 + 1.081203839D-07-2.240963330D-11 0.000000000D+00-3.515854850D+04 2.009196651D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 57314.007 + 8.622463960D+05-2.116864783D+04 8.785715770D+01-9.839632760D-03 2.202080564D-06 +-2.516085973D-10 1.157397795D-14 0.000000000D+00 1.011173467D+05-4.806759750D+02 +C6T6_M Benzene T-6 (3H6C6) HF298=6.9725 kcal REF=Burcat G3B3 + 3 T 9/12 C 6.00D 6.00 0.00 0.00 0.00 0 90.1632 29172.940 + 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 17087.878 + 4.022203550D+00 1.070356969D-03-1.233135318D-04 2.229053852D-06-5.615085100D-09 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.453202291D+03 7.754902950D+00 + 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 17087.878 +-3.716844060D+00 6.948575560D-02-5.360295700D-05 1.421886455D-08 1.305392284D-12 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.973293977D+03 3.734121250D+01 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 17087.878 + 1.568652797D+01 1.762111107D-02-6.663336790D-06 1.114350888D-09-6.844175580D-14 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-3.593400630D+03-6.358606890D+01 +C7_M Cumulenic linear Singlete Van Orden Chem Rev 98(1998),2313 HF0 Martin 2009 + 3 T04/09 C 7.00 0.00 0.00 0.00 0.00 0 84.0749000 1322338.664 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20372.204 + 1.569623753D+03-8.734204320D+01 4.462278960D+00 3.743118050D-02-5.406490400D-05 + 1.418263418D-07-3.374025010D-10 0.000000000D+00 1.568979963D+05 2.700330355D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20372.204 + 1.171114963D+05-2.277161195D+03 1.999630213D+01-1.272635354D-02 2.942205163D-05 +-2.482684843D-08 7.459919470D-12 0.000000000D+00 1.667963668D+05-8.044044550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20372.204 + 8.283914470D+05-6.165819870D+03 2.387184154D+01-1.698704199D-03 3.693667070D-07 +-4.199212000D-11 1.938066840D-15 0.000000000D+00 1.899597957D+05-1.136431723D+02 +C7H_M linear radical HF298=1090+/-30 kJ REF=Dorofeeva & Gurvich Thermochim Acta + 3 T11/07 C 7.00H 1.00 0.00 0.00 0.00 0 85.0828400 1090000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.450 + 4.381195680D+03-3.457884710D+02 1.365586342D+01-1.180746595D-01 1.167515941D-03 +-4.088918410D-06 5.226494840D-09 0.000000000D+00 1.295747591D+05-3.001881712D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.450 + 1.993626520D+05-3.710994170D+03 2.739113575D+01-2.121937091D-02 3.453468640D-05 +-2.436754630D-08 6.498158250D-12 0.000000000D+00 1.454249767D+05-1.226436456D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.450 + 1.754497423D+06-8.720534280D+03 2.778712831D+01-1.819347853D-03 3.600752950D-07 +-3.804489490D-11 1.657680749D-15 0.000000000D+00 1.780972464D+05-1.384094642D+02 +C7H4_M TriEthynylMethane CH(CCH)3 HF298=173.467+/-2. kcal Burcat G3B3 + 3 T 4/13 C 7.00H 4.00 0.00 0.00 0.00 0 88.1066600 725785.928 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22400.955 + 8.198387640D+03-5.630104360D+02 1.763045199D+01-1.409979795D-01 1.102596226D-03 +-3.140655175D-06 3.349405390D-09 0.000000000D+00 8.642967920D+04-4.693873590D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22400.955 + 2.627777415D+05-3.904813480D+03 2.158526053D+01 1.666766727D-02-2.408465746D-05 + 2.112588047D-08-7.106880780D-12 0.000000000D+00 1.034188211D+05-9.750766290D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22400.955 + 4.176421220D+06-1.698732933D+04 3.928197270D+01-2.240052220D-03 3.401563310D-07 +-2.676669397D-11 8.321755050D-16 0.000000000D+00 1.851854447D+05-2.189086473D+02 +C7H4(NO2)3_M TNT rad on CH3 TriNitroBenzyl radical HF298=37.9 kcal NIST 94 + 3 T 7/14 C 7.00H 4.00N 3.00O 6.00 0.00 0 226.1232800 158573.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36981.808 +-3.880943320D+03 1.982731141D+02 3.018437742D-01 9.306571400D-02 1.853228994D-05 +-2.537744347D-07 2.867252148D-10 0.000000000D+00 1.390777199D+04 3.111933049D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36981.808 +-6.129375580D+04 1.499596178D+03-1.226293040D+01 1.595623303D-01-1.876027488D-04 + 1.142022930D-07-2.843501752D-11 0.000000000D+00 8.331580850D+03 9.344861720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36981.808 + 3.181264430D+06-2.246733565D+04 7.122683330D+01-6.158273120D-03 1.246192228D-06 +-1.321895342D-10 5.737512340D-15 0.000000000D+00 1.364481995D+05-4.033264530D+02 +C7H5N_M PhenylCyanide HF298=2193.0 kJ REF=Burcat G3B3 calc + 3 T09/06 C 7.00H 5.00N 1.00 0.00 0.00 0 103.1213400 213066.016 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18502.730 + 6.273961550D+03-4.300181790D+02 1.453737607D+01-1.169668142D-01 8.625545030D-04 +-2.418620685D-06 2.829825757D-09 0.000000000D+00 2.480041733D+04-3.232214940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18502.730 +-1.853050784D+05 4.078007970D+03-3.114609980D+01 1.538651745D-01-1.864506680D-04 + 1.194308035D-07-3.128779071D-11 0.000000000D+00 5.642862090D+03 1.910588107D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18502.730 + 4.119280110D+06-2.146102874D+04 4.864914550D+01-3.578832600D-03 6.332726990D-07 +-6.007895600D-11 2.364301232D-15 0.000000000D+00 1.465449972D+05-2.876241683D+02 +C7H5NO_M Benzoxazole HF298=6.838+/-2. kcal Burcat G3B3 + 3 T 5/12 C 7.00H 5.00N 1.00O 1.00 0.00 0 119.1207400 28610.192 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17623.460 +-3.672963600D+02 6.604266680D+01 1.281061424D+00 3.827919340D-02-1.576260910D-04 + 1.012133983D-06-1.654857154D-09 0.000000000D+00 1.149563292D+03 2.174797012D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17623.460 +-2.575058177D+05 5.631249350D+03-4.434349340D+01 1.976467090D-01-2.417291489D-04 + 1.538303997D-07-3.983696210D-11 0.000000000D+00-2.322056492D+04 2.595445027D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17623.460 + 3.414579630D+06-2.083931938D+04 5.125657290D+01-3.441657790D-03 6.060417720D-07 +-5.720923390D-11 2.239864623D-15 0.000000000D+00 1.179735135D+05-3.042150454D+02 +C7H5OS_M Anthranil HF298=43.787+/-2. kcal Burcat G3B3 + 3 T 5/12 C 7.00H 5.00N 1.00O 1.00 0.00 0 119.1207400 183204.808 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17933.826 + 1.267623511D+03-4.103595670D+01 3.893851200D+00 8.410937300D-03 2.344625124D-05 + 5.023703410D-07-1.108701969D-09 0.000000000D+00 2.005731759D+04 1.103586334D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17933.826 +-2.246194985D+05 5.070101460D+03-4.095462190D+01 1.899108443D-01-2.325288835D-04 + 1.481889761D-07-3.842760600D-11 0.000000000D+00-2.057074333D+03 2.407253005D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17933.826 + 3.416661500D+06-2.068537689D+04 5.117082360D+01-3.414493850D-03 6.010800330D-07 +-5.672368850D-11 2.220185914D-15 0.000000000D+00 1.356994437D+05-3.030214368D+02 +C7H5NS_M Benzothiazole HF298=204.2+/-0.4 kJ Steele et al JCT 24,(1994),449 + 3 T 5/12 C 7.00H 5.00N 1.00S 1.00 0.00 0 135.1873400 204170.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19021.552 + 3.774954760D+03-2.109478519D+02 8.152504290D+00-4.266370170D-02 3.886941970D-04 +-6.973178260D-07 3.808484940D-10 0.000000000D+00 2.300111282D+04-5.842319170D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19021.552 +-1.779003939D+05 4.156544500D+03-3.461536650D+01 1.754877025D-01-2.156477913D-04 + 1.379957447D-07-3.591221120D-11 0.000000000D+00 4.447047470D+03 2.067177136D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19021.552 + 3.418745730D+06-2.024927946D+04 5.091384610D+01-3.328058780D-03 5.843054760D-07 +-5.498199370D-11 2.145481561D-15 0.000000000D+00 1.357642656D+05-2.989666243D+02 +1,2-C7H5NS_M 1,2-Benzothiazole HF298=52.160+/-2. kcal Burcat G3B3 + 3 T 5/12 C 7.00H 5.00N 1.00S 1.00 0.00 0 135.1873400 218237.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19112.617 + 3.833663820D+03-2.130040974D+02 8.125191730D+00-4.133478360D-02 3.860248600D-04 +-7.161685100D-07 4.309749570D-10 0.000000000D+00 2.469125515D+04-5.822227280D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19112.617 +-1.908376689D+05 4.324050710D+03-3.522037210D+01 1.762619544D-01-2.159098438D-04 + 1.378265535D-07-3.580432800D-11 0.000000000D+00 5.289755270D+03 2.105169467D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19112.617 + 3.424155070D+06-2.032514451D+04 5.103339070D+01-3.390768690D-03 6.002820540D-07 +-5.698125630D-11 2.243762402D-15 0.000000000D+00 1.378874825D+05-2.997374419D+02 +C7H5(NO2)2_M 2,4-DiNitroToluene-6yl HF298=64.2 kcal NIST 94 + 3 T 7/14 C 7.00H 5.00N 2.00O 4.00 0.00 0 181.1256800 268612.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30915.171 +-3.916890630D+03 3.163199660D+02-5.876308040D+00 1.756353278D-01-6.990670910D-04 + 2.196748908D-06-2.876574194D-09 0.000000000D+00 2.761569687D+04 5.277472120D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30915.171 +-1.840506899D+05 3.448220840D+03-2.303041856D+01 1.643669086D-01-1.904995028D-04 + 1.158386099D-07-2.894055211D-11 0.000000000D+00 1.307134890D+04 1.535628475D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30915.171 + 4.023750260D+06-2.416815954D+04 6.593073950D+01-5.825392120D-03 1.153716036D-06 +-1.206178753D-10 5.179196560D-15 0.000000000D+00 1.634975939D+05-3.806892070D+02 +C7H5(NO2)2O _M 2-Methyl-3,5-DiNitroPhenoxy HF298=-4.0 kcal NIST 94 + 3 T 7/14 C 7.00H 5.00N 2.00O 5.00 0.00 0 197.1250800 -16736.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33657.320 +-1.466851361D+03 1.478026834D+02-1.894211119D+00 1.406204632D-01-4.360436130D-04 + 1.329912293D-06-1.800189358D-09 0.000000000D+00-6.483389070D+03 3.638566380D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33657.320 +-2.118264783D+05 3.712468960D+03-2.314285226D+01 1.701338218D-01-1.947122304D-04 + 1.166648884D-07-2.871895743D-11 0.000000000D+00-2.303408488D+04 1.559589831D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33657.320 + 4.009164670D+06-2.469960347D+04 6.933702070D+01-5.993778670D-03 1.192304500D-06 +-1.251924358D-10 5.397478030D-15 0.000000000D+00 1.311856144D+05-3.992466530D+02 +C7H5(NO2)3_M TRI-NITRO TOLUENE (TNT) HF298=5.76 kcal Lenchitz et al + 3 A 8/05 C 7.00H 5.00N 3.00O 6.00 0.00 0 227.1312200 24099.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37697.748 +-3.130260248D+03 2.417103516D+02-4.191966690D+00 1.972660163D-01-8.169652210D-04 + 2.628269631D-06-3.432255230D-09 0.000000000D+00-2.379373709D+03 4.364410940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37697.748 +-2.767948747D+05 5.004128290D+03-3.149065481D+01 2.037675983D-01-2.279759179D-04 + 1.315943223D-07-3.117539322D-11 0.000000000D+00-2.444042959D+04 2.008897712D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37697.748 + 2.449028304D+06-2.308774411D+04 7.583267350D+01-7.081385590D-03 1.490924088D-06 +-1.635072430D-10 7.299122790D-15 0.000000000D+00 1.206523087D+05-4.349633110D+02 +C7H5(NO2)2-ONO_M2-Methyl-3,5-nitro-PhenylNitrite HF298=-42.012 kJ Pitz Database + 3 T 7/14 C 7.00H 5.00N 3.00O 6.00 0.00 0 227.1312200 -42012.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39838.450 +-5.550127600D+03 4.477573610D+02-1.112254857D+01 3.149224684D-01-1.546107342D-03 + 4.669062150D-06-5.701953660D-09 0.000000000D+00-1.120253380D+04 7.166307720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39838.450 +-3.130843342D+05 5.173337930D+03-2.735958919D+01 1.844728544D-01-2.030512035D-04 + 1.174260853D-07-2.804196491D-11 0.000000000D+00-3.404538900D+04 1.865727283D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39838.450 + 4.278495640D+06-2.697104211D+04 7.640142200D+01-6.595755630D-03 1.330363325D-06 +-1.433965629D-10 6.349268890D-15 0.000000000D+00 1.400205144D+05-4.389759590D+02 +C7H5N5O8_M Tetryl (gas) HF298=36.4 kcal Osmont Catoire et al + 3 T 7/13 C 7.00H 5.00N 5.00O 8.00 0.00 0 287.1435000 152297.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50253.289 + 1.100862667D+04-6.570627960D+02 1.666879313D+01 9.818901190D-02-5.983227650D-04 + 2.911045769D-06-4.776366340D-09 0.000000000D+00 1.451161274D+04-4.014940420D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50253.289 +-2.110893607D+05 3.662274990D+03-1.482799926D+01 1.619429282D-01-1.544535485D-04 + 7.739634430D-08-1.624345457D-11 0.000000000D+00-4.814658790D+03 1.295752437D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50253.289 + 5.627377450D+06-3.554224540D+04 9.631799370D+01-1.128560359D-02 2.401655609D-06 +-2.656651817D-10 1.194311505D-14 0.000000000D+00 2.111866683D+05-5.578549460D+02 +C7H5O_M C6H5-C*O Benzaldehide Radical HF298=116.8 kJ Marochkin & Dorofeeva + 3 T01/13 C 7.00H 5.00O 1.00 0.00 0.00 0 105.1140000 116800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19193.904 + 2.632909409D+03-1.428092610D+02 6.040207150D+00 5.656895880D-04 1.103029792D-04 +-8.557225330D-08-9.238696000D-12 0.000000000D+00 1.224984366D+04 2.078103181D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19193.904 +-2.174583018D+05 4.673074960D+03-3.476178720D+01 1.664478871D-01-2.063007636D-04 + 1.336962883D-07-3.522906830D-11 0.000000000D+00-8.765707860D+03 2.121696148D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19193.904 + 3.467992780D+06-1.915657536D+04 4.642779150D+01-2.862626192D-03 4.736505270D-07 +-4.377598790D-11 1.715508589D-15 0.000000000D+00 1.204588686D+05-2.689594193D+02 +C7H6N2O4_M 2,4-DiNitroToluene HF298=33.2+/-3.3 kJ Lenchitz et al JCT 3,(1971)689 + 3 T 7/14 C 7.00H 6.00N 2.00O 4.00 0.00 0 182.1336200 33200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30767.282 +-3.739704880D+03 3.915057340D+02-9.868321130D+00 2.663167794D-01-1.505057793D-03 + 5.153597900D-06-6.850163590D-09 0.000000000D+00-8.321076670D+02 6.660086780D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30767.282 +-3.449965650D+05 6.343434750D+03-4.067296300D+01 2.065179369D-01-2.371136555D-04 + 1.429481772D-07-3.540166650D-11 0.000000000D+00-2.852976486D+04 2.525442847D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30767.282 + 4.917716620D+06-2.805682123D+04 7.048758510D+01-6.136385850D-03 1.179398666D-06 +-1.202833177D-10 5.057452170D-15 0.000000000D+00 1.587828637D+05-4.147488760D+02 +C7H6O_M Benzaldehide C6H5-CH=O HF298=-9.364 kcal Burcat G3B3 calc + 3 T08/08 C 7.00H 6.00O 1.00 0.00 0.00 0 106.1219400 -39178.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19259.526 + 1.831516222D+03-4.913217800D+01 2.661420596D+00 4.575913030D-02-1.846226613D-04 + 8.703733250D-07-1.184983809D-09 0.000000000D+00-6.780339040D+03 1.433693822D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19259.526 +-3.056030968D+05 6.227845460D+03-4.522317450D+01 1.978534458D-01-2.434585313D-04 + 1.566027553D-07-4.104100510D-11 0.000000000D+00-3.467070750D+04 2.677903409D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19259.526 + 3.617755650D+06-2.133111276D+04 5.162249790D+01-3.917522720D-03 7.359821450D-07 +-7.502491280D-11 3.157439455D-15 0.000000000D+00 1.132254436D+05-3.051545447D+02 +C7H6O2_M Benzoic Acid HF298=-71.545+/-2. kcal Burcat G3B3 + 3 T 2/11 C 7.00H 6.00O 2.00 0.00 0.00 0 122.1213400 -299344.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21176.623 + 5.750210630D+03-3.547615010D+02 1.221398462D+01-6.105159710D-02 4.129521580D-04 +-6.717356000D-07 3.260034600D-10 0.000000000D+00-3.736457890D+04-2.206484584D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21176.623 +-2.622160147D+05 5.564232210D+03-4.122872800D+01 1.906260676D-01-2.308761634D-04 + 1.466208350D-07-3.796645890D-11 0.000000000D+00-6.299730090D+04 2.478413349D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21176.623 + 4.902480470D+06-2.499101367D+04 5.618469200D+01-4.282440180D-03 7.267184230D-07 +-6.528083060D-11 2.412192094D-15 0.000000000D+00 1.051531846D+05-3.345294080D+02 +C7H7_M 2,4,6-Cycloheptatriene-1-yl radical Burcat G3B3 calc HF298=67.088 kcal + 3 T09/05 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 280696.192 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19400.968 + 1.503638402D+03-1.240988632D+02 7.505636420D+00-2.600193898D-02 2.743019459D-04 +-5.485967750D-07 5.386028890D-10 0.000000000D+00 3.180629390D+04-3.787762660D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19400.968 +-2.109998842D+05 4.729392580D+03-3.614451010D+01 1.717144270D-01-2.110986885D-04 + 1.374226508D-07-3.647577220D-11 0.000000000D+00 1.086093918D+04 2.176611157D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19400.968 + 5.365073310D+06-2.553334880D+04 5.349973320D+01-4.022014490D-03 6.874631800D-07 +-6.277706990D-11 2.370363109D-15 0.000000000D+00 1.801889459D+05-3.225017780D+02 + +C7H7 C6H5CH2 BENZYL RADICAL IUPAC Task Group on Selected Radicals + 3 IU3/03 C 7.00H 7.00 0.00 0.00 0.00 0 91.13048 208000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18178.294 +-0.756495439D+03 0.376311027D+02 0.366107184D+01-0.150976243D-01 0.357926180D-03 +-0.107968568D-05 0.143603017D-08 0.000000000D+00 0.226915530D+05 0.128978231D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18178.294 +-0.165413161D+06 0.404634790D+04-0.343823664D+02 0.173587185D+00-0.218575878D-03 + 0.145307561D-06-0.393164608D-10 0.000000000D+00 0.560557100D+04 0.203565978D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18178.294 + 0.530285955D+07-0.265513279D+05 0.567373699D+02-0.606930760D-02 0.120158407D-05 +-0.125587992D-09 0.538552853D-14 0.000000000D+00 0.176378374D+06-0.345315385D+03 +C7H7+_M C6H5CH2* benzyl radical HF298=918.77+/-8. kJ thermal ele Burcat G3B3 + 2 T 1/12 C 7.00H 7.00E -1.00 0.00 0.00 0 91.1299314 918760.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16512.968 + 1.858885666D+05 4.757311180D+02-1.927088455D+01 1.297123290D-01-1.508686848D-04 + 9.238170870D-08-2.308738774D-11 0.000000000D+00 1.095553071D+05 1.165133447D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16512.968 + 5.143525070D+06-2.507055478D+04 5.285837400D+01-4.048064410D-03 7.097733240D-07 +-6.698349530D-11 2.630516498D-15 0.000000000D+00 2.536993898D+05-3.217904990D+02 +C7H7_M o-Toluene radical o-c6h4*ch3 HF298=74.5+/-2.1 kcal DaSilva JPC A 111,2007 + 3 T10/13 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 311708.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18769.504 +-3.550117350D+02 2.045525569D+01 4.270686550D+00 4.073198690D-03 1.197839588D-04 +-1.877406567D-07 1.773762806D-10 0.000000000D+00 3.515092950D+04 1.125757655D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18769.504 +-3.299608100D+05 6.384747460D+03-4.398884390D+01 1.837537323D-01-2.182312661D-04 + 1.376993188D-07-3.562568570D-11 0.000000000D+00 6.625986080D+03 2.646948320D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18769.504 + 5.462587010D+06-2.648572550D+04 5.440692160D+01-4.437262290D-03 7.875302320D-07 +-7.497077410D-11 2.961584663D-15 0.000000000D+00 1.894910264D+05-3.292740380D+02 +C7H7_M Quadricyclene Appex Radical A. Burcat G3-B3LYP HF298=127.753 kcal + 3 T05/04 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 534518.552 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.036 + 2.422074463D+02 1.412147237D+01 2.763859989D+00 2.788534482D-02-2.934922066D-04 + 1.820819730D-06-2.734262143D-09 0.000000000D+00 6.243885320D+04 1.420170628D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.036 +-2.120608964D+05 6.315605780D+03-5.833731460D+01 2.544292053D-01-3.436270240D-04 + 2.367415798D-07-6.515186330D-11 0.000000000D+00 3.627593270D+04 3.256392420D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.036 + 4.149339430D+06-2.213178075D+04 5.046353550D+01-2.662509770D-03 3.623249820D-07 +-2.323346040D-11 4.522391870D-16 0.000000000D+00 1.883875488D+05-3.044665248D+02 +C7H7_M Quadricyclene Basis Radical A. Burcat G3-B3LYP HF298=138.945 kcal + 3 T05/04 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 581345.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14543.211 + 1.155028352D+03-7.580699830D+01 5.901502780D+00-2.085953701D-02 5.345797870D-05 + 5.585533650D-07-9.619381040D-10 0.000000000D+00 6.841801850D+04 3.057266526D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14543.211 +-2.916842012D+05 7.467017820D+03-6.398581500D+01 2.625171319D-01-3.474780810D-04 + 2.360734893D-07-6.436182710D-11 0.000000000D+00 3.644018270D+04 3.592403930D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14543.211 + 4.195540580D+06-2.302933740D+04 5.148237170D+01-3.154932636D-03 4.835503440D-07 +-3.813853480D-11 1.177548618D-15 0.000000000D+00 1.991247074D+05-3.123339525D+02 +C7H7_M Quadricyclene Shoulder Radical A. Burcat G3-B3LYP HF298=140.76 kcal + 3 T05/04 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 588939.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14528.576 + 1.105879011D+03-7.265380370D+01 5.816334370D+00-1.958169339D-02 4.302292280D-05 + 5.895477150D-07-9.805069070D-10 0.000000000D+00 6.932284910D+04 3.392346650D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14528.576 +-2.877112754D+05 7.470931680D+03-6.448438540D+01 2.651826323D-01-3.524176140D-04 + 2.400556248D-07-6.556049230D-11 0.000000000D+00 3.741105910D+04 3.614975300D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14528.576 + 4.160321190D+06-2.285173239D+04 5.128311310D+01-3.058115277D-03 4.595303200D-07 +-3.516295520D-11 1.031786620D-15 0.000000000D+00 1.989581871D+05-3.108526098D+02 +C7H7+_M C5H4*CH=CH2 radical cation HF298=1065.6+/-8. kJ thermal electron Burcat + 2 T 1/12 C 7.00H 7.00E -1.00 0.00 0.00 0 91.1299314 1065600.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19302.756 + 3.286821220D+05-1.408197485D+03-7.783552880D+00 1.034180314D-01-1.210456445D-04 + 7.563577850D-08-1.930761819D-11 0.000000000D+00 1.359403719D+05 5.436307310D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19302.756 + 5.856720980D+06-2.637508087D+04 5.382538730D+01-4.113856060D-03 7.071429960D-07 +-6.534643950D-11 2.510781543D-15 0.000000000D+00 2.805695278D+05-3.263576030D+02 +C7H7ON_M 2-AcetylPyridine HF298=-41.3+/-2.9 kJ REF=Freitas et al JCT 39,2007,39 + 3 T 5/12 C 7.00H 7.00O 1.00N 1.00 0.00 0 121.1366200 -41300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22781.776 + 4.981910390D+03-3.459017630D+02 1.188960163D+01-4.875365890D-02 4.127020800D-04 +-9.631479090D-07 1.034272874D-09 0.000000000D+00-6.580580170D+03-2.117465662D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22781.776 +-3.363573730D+05 6.593102780D+03-4.531317210D+01 2.011888603D-01-2.412433457D-04 + 1.529644758D-07-3.969761780D-11 0.000000000D+00-3.724447690D+04 2.728757677D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22781.776 + 5.746695100D+06-2.828151251D+04 6.094419480D+01-5.050125720D-03 8.740812190D-07 +-8.044727610D-11 3.060425410D-15 0.000000000D+00 1.562212957D+05-3.666871310D+02 +C7H7NO2_M p-Toluene-NO2 p-CH3-C6H4-NO2 HF298=30.9+/-3.9 kJ Lenchitz JCT,1971 + 3 T 7/14 C 7.00H 7.00N 1.00O 2.00 0.00 0 137.1360200 30900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17927.748 + 6.064375550D+03-3.513684870D+02 1.164028253D+01-4.367977610D-02 6.717077700D-05 + 9.753170050D-07-2.320550924D-09 0.000000000D+00 2.756892625D+03-2.029177896D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17927.748 +-3.310856150D+05 6.340528270D+03-4.237359780D+01 1.632301945D-01-1.562243173D-04 + 8.201122090D-08-1.842453097D-11 0.000000000D+00-2.691436700D+04 2.596832161D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17927.748 + 7.596088100D+06-3.854074910D+04 7.242038050D+01-8.846153480D-03 1.780464825D-06 +-1.899424387D-10 8.323483350D-15 0.000000000D+00 2.264813423D+05-4.583370530D+02 +C7H7NO2_M o-NitroToluene o-C6H4(NO2)CH3 HF298=8.1 kcal NIST 94 + 3 T 7/14 C 7.00H 7.00N 1.00O 2.00 0.00 0 137.1360200 33890.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23999.197 +-1.596517878D+03 2.130770338D+02-3.941629330D+00 1.418088753D-01-7.181071550D-04 + 2.587642316D-06-3.516900590D-09 0.000000000D+00 6.035978820D+02 4.273474100D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23999.197 +-3.242187900D+05 6.183137880D+03-4.246513280D+01 1.982864455D-01-2.325987988D-04 + 1.444993184D-07-3.686825130D-11 0.000000000D+00-2.660579507D+04 2.567793682D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23999.197 + 5.640163560D+06-2.902582519D+04 6.481744930D+01-5.678814420D-03 1.060879182D-06 +-1.057082121D-10 4.355683050D-15 0.000000000D+00 1.681637116D+05-3.904102820D+02 +C7H7O_M C6H5CH2O* Benzyl alcohol radical HF298=30.093 kcal Burcat G3B3 + 3 T10/06 C 7.00H 7.00O 1.00 0.00 0.00 0 107.1298800 125909.112 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20362.451 + 3.759006370D+03-2.454450093D+02 9.523386090D+00-4.366827480D-02 4.023949670D-04 +-9.599605640D-07 1.067152155D-09 0.000000000D+00 1.350576023D+04-1.120046692D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20362.451 +-2.772449608D+05 5.839912040D+03-4.336480350D+01 1.970024858D-01-2.429963220D-04 + 1.578247696D-07-4.177266480D-11 0.000000000D+00-1.303228934D+04 2.581686648D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20362.451 + 5.079738730D+06-2.568358515D+04 5.635087320D+01-4.090669040D-03 6.530921870D-07 +-5.523730950D-11 1.919620733D-15 0.000000000D+00 1.608108126D+05-3.380363620D+02 +C7H7O2_M p-guiacyl rad (2-methoxyphenol-p-yl) HF298=0.6 kJ NIST 84 + 3 T10/12 C 7.00H 7.00O 2.00 0.00 0.00 0 123.1292800 600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22653.916 +-1.471043358D+03 1.466188654D+02-4.460083820D-01 5.750023220D-02 3.460833740D-06 +-1.090195743D-07 1.442178026D-10 0.000000000D+00-3.077732255D+03 3.079707213D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22653.916 +-3.365054820D+05 5.844790230D+03-3.785589910D+01 1.773943468D-01-2.031360345D-04 + 1.234870524D-07-3.084866405D-11 0.000000000D+00-2.939040231D+04 2.329125955D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22653.916 + 5.556546140D+06-2.734160928D+04 6.001751650D+01-4.376967820D-03 7.621339330D-07 +-7.130564620D-11 2.772228638D-15 0.000000000D+00 1.555116636D+05-3.601173910D+02 +C7H8_M 2,5-Norbornadiene HF298=212.5+/-1.2 kJ Ruscic ATcT D + 3 T12/15 C 7.00H 8.00 0.00 0.00 0.00 0 92.1384200 212500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15402.349 + 3.226271030D+03-2.429772745D+02 1.119429544D+01-1.029339232D-01 6.843202450D-04 +-1.594817391D-06 1.823868011D-09 0.000000000D+00 2.446322893D+04-1.838061902D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15402.349 +-2.375112404D+05 6.372566590D+03-5.659128460D+01 2.436761806D-01-3.171342420D-04 + 2.144691262D-07-5.852881700D-11 0.000000000D+00-3.099491557D+03 3.174726610D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15402.349 + 5.009519240D+06-2.672209048D+04 5.741366280D+01-4.363341630D-03 7.552786110D-07 +-6.966099450D-11 2.651093498D-15 0.000000000D+00 1.767373743D+05-3.545419340D+02 +C7H8_M Quadricyclene A. Burcat G3-B3LYP HF298=80.6 kcal + 3 T05/04 C 7.00H 8.00 0.00 0.00 0.00 0 92.1384200 337230.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14490.751 + 1.828067361D+02-5.950749170D+00 3.908223000D+00 7.566989670D-03-1.531704185D-04 + 1.239331978D-06-1.757389865D-09 0.000000000D+00 3.884316040D+04 9.544096580D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14490.751 +-3.602475590D+05 8.819631630D+03-7.363792030D+01 2.916237373D-01-3.844601900D-04 + 2.607073372D-07-7.099673800D-11 0.000000000D+00 1.008659302D+03 4.097802610D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14490.751 + 4.967922840D+06-2.624272269D+04 5.603284860D+01-3.564335630D-03 5.430877810D-07 +-4.248572960D-11 1.295256416D-15 0.000000000D+00 1.891156835D+05-3.464984130D+02 +C7H8_M 1,3,5-Cycloheptatriene HF298=88.704+/-2 kcal Burcat G3B3 + 3 T11/11 C 7.00H 8.00 0.00 0.00 0.00 0 92.1384200 371137.536 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18340.258 +-2.263235778D+03 1.504558290D+02-9.459833390D-02 5.281565850D-02-1.580567894D-04 + 6.396515700D-07-7.497519740D-10 0.000000000D+00 4.194587590D+04 2.610065876D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18340.258 +-3.186828770D+05 6.433609960D+03-4.673998260D+01 1.986557498D-01-2.400565116D-04 + 1.543367586D-07-4.063087210D-11 0.000000000D+00 1.385331616D+04 2.741857340D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18340.258 + 6.073029070D+06-2.925345556D+04 5.901711980D+01-4.959565010D-03 8.840533620D-07 +-8.445850470D-11 3.346160610D-15 0.000000000D+00 2.129780373D+05-3.643894410D+02 +C7H8_M 1,6-Heptadiyne HCC(CH2)3CCH HF298=94.584+/-2. kcal Burcat G3B3 + 3 T11/11 C 7.00H 8.00 0.00 0.00 0.00 0 92.1384200 395739.456 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23966.115 + 1.890907312D+03-2.068062948D+02 1.039582093D+01-5.162493210D-02 6.089100570D-04 +-1.958216423D-06 2.474998537D-09 0.000000000D+00 4.531082840D+04-1.570819574D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23966.115 +-1.512352377D+05 2.979719975D+03-1.926664556D+01 1.249509941D-01-1.454120412D-04 + 9.375762590D-08-2.506704500D-11 0.000000000D+00 3.141368520D+04 1.307708723D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23966.115 + 7.177084250D+06-3.047270677D+04 5.917909430D+01-4.856196680D-03 8.387232750D-07 +-7.760180930D-11 2.976326686D-15 0.000000000D+00 2.259755855D+05-3.592086560D+02 +C7H8O_M C6H5CH2OH Benzyl alcohol HF298=-94.6+/-3 kJ Papina et al Russ JPC 1995 + 3 T10/06 C 7.00H 8.00O 1.00 0.00 0.00 0 108.1378200 -94600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.655 + 6.871367550D+02-6.420644090D+00 2.407649822D+00 5.939371840D-02-2.733152767D-04 + 1.136851360D-06-1.461137724D-09 0.000000000D+00-1.383637087D+04 1.693237427D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.655 +-3.836817810D+05 7.560064570D+03-5.275879500D+01 2.203380840D-01-2.682458175D-04 + 1.726583554D-07-4.542882030D-11 0.000000000D+00-4.775190050D+04 3.119641570D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21067.655 + 5.876786050D+06-2.915620048D+04 6.132844110D+01-5.106019070D-03 8.727204000D-07 +-7.931816510D-11 2.979345977D-15 0.000000000D+00 1.551622356D+05-3.726024730D+02 +C7H8OS_M Benzoic Alcohol-mercaptan C6H5CH(OH)SH HF298=-20.54+/-2. kcal RMG + 3 T 4/14 C 7.00H 8.00O 1.00S 1.00 0.00 0 140.2038200 -85939.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23593.073 +-3.494353870D+03 3.449175070D+02-8.177958130D+00 1.761528840D-01-7.917619460D-04 + 2.436753182D-06-2.881328475D-09 0.000000000D+00-1.416540593D+04 6.078915640D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23593.073 +-2.767143656D+05 5.602485860D+03-4.139541810D+01 2.059432765D-01-2.563793525D-04 + 1.677482128D-07-4.459347060D-11 0.000000000D+00-3.804172350D+04 2.479086486D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23593.073 + 5.640475650D+06-2.765245379D+04 6.208143210D+01-4.020092260D-03 6.540436240D-07 +-5.637376110D-11 1.988101069D-15 0.000000000D+00 1.464515418D+05-3.709477860D+02 +C7H8O2_M Guaiacol 2-Methoxy Phenol HF298=-249.6 kJ REF=NIST 94 + 3 T 8/12 C 7.00H 8.00O 2.00 0.00 0.00 0 124.1372200 -249600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23218.760 +-2.452934293D+03 1.583092331D+02 1.399863426D-01 5.322568200D-02 8.609599920D-07 + 1.708482350D-08-1.108666303D-10 0.000000000D+00-3.333133050D+04 2.981431837D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23218.760 +-3.399247840D+05 6.061801460D+03-4.018317200D+01 1.873775682D-01-2.145878560D-04 + 1.301531297D-07-3.241513050D-11 0.000000000D+00-6.039138920D+04 2.459039745D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23218.760 + 6.034327730D+06-2.928818504D+04 6.345818610D+01-4.884850550D-03 8.168458680D-07 +-7.256880330D-11 2.660891411D-15 0.000000000D+00 1.369330694D+05-3.823238380D+02 +C7H9_M C5H4(CH3)CH2* 2-methyl-4-methenyl-1-cyclopentene-3-yl Radical Burcat + 3 T01/07 C 7.00H 9.00 0.00 0.00 0.00 0 93.1463600 190861.528 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.985 +-1.775880020D+03 1.992157385D+02-3.581530130D+00 1.150050615D-01-5.388711060D-04 + 1.887635670D-06-2.471582243D-09 0.000000000D+00 1.995934201D+04 4.039570870D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.985 +-3.290697930D+05 6.254894650D+03-4.339124350D+01 1.918294650D-01-2.293099682D-04 + 1.468211552D-07-3.854690550D-11 0.000000000D+00-7.621466510D+03 2.596202795D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20297.985 + 7.101853110D+06-3.209527650D+04 6.270772020D+01-5.212882130D-03 9.084274640D-07 +-8.479545720D-11 3.280828470D-15 0.000000000D+00 2.094222486D+05-3.866558540D+02 +C7H10_M C5H9-CCH Cyclopentyl-acetylene HF298=39.698 kcal Burcat G3B3 + 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 166096.432 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21300.398 + 6.710860190D+03-4.440211860D+02 1.508607272D+01-9.572490530D-02 6.433001100D-04 +-1.513003932D-06 1.550899024D-09 0.000000000D+00 1.886798099D+04-3.513331530D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21300.398 +-3.453251890D+05 6.885052950D+03-4.817644300D+01 2.050195762D-01-2.457904883D-04 + 1.598131165D-07-4.270252720D-11 0.000000000D+00-1.328257457D+04 2.861060013D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21300.398 + 9.085790120D+06-3.890499180D+04 6.981520520D+01-6.287011460D-03 1.091498778D-06 +-1.014340085D-10 3.905155510D-15 0.000000000D+00 2.492599650D+05-4.395320800D+02 +C7H10_M C5H4(CH3)2 5,5-dimethyl-1,3-clopentadiene HF298=19.410 kcal Burcat G3B3 + 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 81211.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21221.295 +-4.148560740D+03 3.702062220D+02-8.623728300D+00 1.877071191D-01-9.798035610D-04 + 3.152547354D-06-3.884276050D-09 0.000000000D+00 6.120652730D+03 5.779004350D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21221.295 +-3.860473880D+05 7.082982900D+03-4.695912100D+01 1.997437639D-01-2.351956039D-04 + 1.494202590D-07-3.905760850D-11 0.000000000D+00-2.495938137D+04 2.788640319D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21221.295 + 8.168162680D+06-3.579549850D+04 6.714796140D+01-5.788653360D-03 1.006841917D-06 +-9.381254360D-11 3.623303930D-15 0.000000000D+00 2.192801340D+05-4.204572350D+02 +C7H10_M C5H4(CH3)2 2,5-dimethyl-1,3-clopentadiene HF298=17.844 kcal G3B3 + 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 74659.296 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21351.664 +-4.299997730D+03 4.032285310D+02-1.031805831D+01 2.216162096D-01-1.222212897D-03 + 3.878360650D-06-4.713241370D-09 0.000000000D+00 5.237057880D+03 6.447999400D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21351.664 +-4.655106680D+05 8.271933690D+03-5.253463270D+01 2.095227916D-01-2.435023939D-04 + 1.528238052D-07-3.957037770D-11 0.000000000D+00-3.149350431D+04 3.126449657D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21351.664 + 8.173859170D+06-3.626785590D+04 6.774279280D+01-6.085126340D-03 1.080859414D-06 +-1.029861447D-10 4.072138730D-15 0.000000000D+00 2.211314223D+05-4.240238840D+02 +C7H10_M C5H4(CH3)2 2,4-dimethyl 1,3-cyclopentadiene HF298=15.180 kcal G3B3 + 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 63513.120 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22042.030 +-3.534661610D+03 3.451695220D+02-9.024232170D+00 2.118185416D-01-1.115208476D-03 + 3.307612680D-06-3.722028350D-09 0.000000000D+00 4.001466350D+03 5.885811880D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22042.030 +-5.231293860D+05 9.001435420D+03-5.459177520D+01 2.099819651D-01-2.396036107D-04 + 1.482005108D-07-3.796604010D-11 0.000000000D+00-3.661687250D+04 3.268825110D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22042.030 + 8.260558460D+06-3.676944340D+04 6.834131740D+01-6.379599390D-03 1.154047857D-06 +-1.120396991D-10 4.514573900D-15 0.000000000D+00 2.228200086D+05-4.277606300D+02 +C7H10_M C5H4(CH3)2 2,3-dimethyl-1,3-cyclopentadiene HF298=14.793 kcal G3B3 + 3 T12/06 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 61893.912 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21653.781 + 2.538137925D+03-1.144498523D+02 3.660303970D+00 8.480880100D-02-6.174689030D-04 + 2.584108652D-06-3.636108840D-09 0.000000000D+00 5.292363280D+03 6.705158040D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21653.781 +-4.572731410D+05 8.505789400D+03-5.496338950D+01 2.144654029D-01-2.484146332D-04 + 1.554612260D-07-4.019171100D-11 0.000000000D+00-3.379067420D+04 3.263912670D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21653.781 + 8.150959840D+06-3.666672750D+04 6.819339840D+01-6.300517010D-03 1.133281438D-06 +-1.093628505D-10 4.379376740D-15 0.000000000D+00 2.217552137D+05-4.274142820D+02 +C7H10_M NORBORNENE HF NIST 2001 est moments PM3 vib Shaw JCP 89, (1988)716 + 3 T11/01 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 90000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16310.491 +-2.110637641D+03 1.533971517D+02-1.328630802D-01 4.863975890D-02-2.498040125D-04 + 1.163849081D-06-1.330614310D-09 0.000000000D+00 8.375290620D+03 2.709294507D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16310.491 +-4.341498780D+05 9.563735690D+03-7.484596560D+01 2.914662548D-01-3.692882520D-04 + 2.455433015D-07-6.629713930D-11 0.000000000D+00-3.295274440D+04 4.203653500D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16310.491 + 6.467961440D+06-3.353420100D+04 6.767591000D+01-5.859310610D-03 1.054922465D-06 +-1.015424242D-10 4.045538290D-15 0.000000000D+00 2.025035230D+05-4.263274730D+02 +C7H10_M Norbornene HF298=19.074+/-2 kcal Burcat G3B3 + 3 T12/11 C 7.00H 10.00 0.00 0.00 0.00 0 94.1543000 79805.616 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16129.270 +-2.879114534D+03 2.004388221D+02-1.219524329D+00 6.052971840D-02-3.153107786D-04 + 1.338317216D-06-1.565859165D-09 0.000000000D+00 7.013500860D+03 3.161787311D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16129.270 +-4.907562080D+05 1.022657778D+04-7.700002850D+01 2.916878956D-01-3.654045760D-04 + 2.403423304D-07-6.420150720D-11 0.000000000D+00-3.753794620D+04 4.342567760D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16129.270 + 7.183481400D+06-3.487811220D+04 6.752375020D+01-5.532289170D-03 9.461670620D-07 +-8.631219390D-11 3.250953420D-15 0.000000000D+00 2.109440603D+05-4.272091860D+02 +C7H10N2O2_M Cyclo Pro-Gly C. Lifshitz & Y. Ling J. Mass. Spect. 33,(1998),25-34. + 3 A03/05 C 7.00H 10.00N 2.00O 2.00 0.00 0 154.1665800 -341190.797 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27122.418 + 4.982021510D+03-3.379073370D+02 1.143460359D+01-3.110822196D-02 3.792792830D-04 +-8.554181730D-07 8.631346830D-10 0.000000000D+00-4.318856240D+04-1.983740855D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27122.418 +-6.065864650D+05 1.082545283D+04-7.003071070D+01 2.784684426D-01-3.185686280D-04 + 1.939859060D-07-4.869249440D-11 0.000000000D+00-9.379237720D+04 4.095718210D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27122.418 + 7.909249390D+06-3.989675490D+04 8.325335170D+01-7.054439010D-03 1.291850465D-06 +-1.270641768D-10 5.188535810D-15 0.000000000D+00 1.867459818D+05-5.176187150D+02 +C7H11_M 1,6-Heptadiene-3yl CH2=CH-CH*CH2CH2-CH=CH2 HF298=47.59 kcal Burcat G3B3 + 3 T10/13 C 7.00H 11.00 0.00 0.00 0.00 0 95.1622400 199116.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24527.411 + 4.371166290D+03-3.521976080D+02 1.480632849D+01-7.642001170D-02 5.566516850D-04 +-1.454204525D-06 1.797438859D-09 0.000000000D+00 2.207370519D+04-2.838753044D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24527.411 +-4.632505570D+05 8.839561400D+03-5.818062250D+01 2.339135370D-01-2.801153922D-04 + 1.801186008D-07-4.750652600D-11 0.000000000D+00-1.887881446D+04 3.494824380D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24527.411 + 9.596983090D+06-4.084093220D+04 7.396472200D+01-7.224725080D-03 1.213518291D-06 +-1.075746516D-10 3.916531860D-15 0.000000000D+00 2.645640497D+05-4.593240520D+02 +C7H12_M 1-Heptyne HF298=103.8+/-2.6 kJ Rodgers Dagdagan JACS 101,1979,671 + 3 T 3/15 C 7.00H 12.00 0.00 0.00 0.00 0 96.1701800 103800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26215.044 +-8.665152290D+02 7.927283590D+01 5.416974060D-02 1.130356673D-01-4.880217670D-04 + 1.529481279D-06-1.766054889D-09 0.000000000D+00 9.110095180D+03 2.608032575D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26215.044 +-4.131211010D+05 7.401422910D+03-4.601744630D+01 2.031164716D-01-2.379036558D-04 + 1.526622327D-07-4.049402820D-11 0.000000000D+00-2.456023543D+04 2.816027072D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26215.044 + 1.073967778D+07-4.444112640D+04 7.912016290D+01-8.434824260D-03 1.505119508D-06 +-1.427268350D-10 5.593263760D-15 0.000000000D+00 2.756446365D+05-4.964264340D+02 +C7H12_M Norbornane 1,4 BicycloHeptane HF298=-12.84+/-1 kcal Rogers et al JPC 84 + 3 T12/11 C 7.00H 12.00 0.00 0.00 0.00 0 96.1701800 -53571.936 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17338.364 +-1.568557035D+03 1.078799913D+02 8.775375000D-01 4.253125130D-02-1.781192239D-04 + 7.812870790D-07-6.166763010D-10 0.000000000D+00-8.870822700D+03 2.205729955D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17338.364 +-6.058794510D+05 1.225136001D+04-8.960103680D+01 3.281067920D-01-4.020786240D-04 + 2.608234351D-07-6.922406510D-11 0.000000000D+00-6.307781060D+04 5.031380170D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17338.364 + 7.463132030D+06-3.932831270D+04 7.766336750D+01-7.371797820D-03 1.377572152D-06 +-1.376724163D-10 5.693070720D-15 0.000000000D+00 2.186747747D+05-4.963986340D+02 +C7H12_M Cycloheptene HF298=-1.880 kcal Burcat G3B3 calc + 3 T11/06 C 7.00H 12.00 0.00 0.00 0.00 0 96.1701800 -7865.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19738.992 +-2.949658990D+03 2.318531649D+02-2.950221675D+00 8.613141600D-02-2.653350443D-04 + 6.681163690D-07-3.207992100D-10 0.000000000D+00-4.034184250D+03 3.748858950D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19738.992 +-5.767826440D+05 1.081168060D+04-7.432248690D+01 2.797598922D-01-3.324053980D-04 + 2.121263168D-07-5.580421230D-11 0.000000000D+00-5.221245850D+04 4.250934140D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19738.992 + 8.406176550D+06-4.128681690D+04 7.901733090D+01-7.895094040D-03 1.491895536D-06 +-1.507871720D-10 6.304662950D-15 0.000000000D+00 2.377499219D+05-5.042347950D+02 +C7H12_M 1,6-Heptadiene CH2=CHCH2CH2CH2CH=CH2 HF298=15.552+/-2 kcal Burcat G3B3 + 3 T10/13 C 7.00H 12.00 0.00 0.00 0.00 0 96.1701800 65069.568 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24691.955 + 3.689178520D+03-3.136701797D+02 1.373650154D+01-5.441688520D-02 3.915633010D-04 +-9.726243500D-07 1.321432117D-09 0.000000000D+00 5.802593640D+03-2.586391256D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24691.955 +-5.659256100D+05 1.053644342D+04-6.769974560D+01 2.555598224D-01-3.004723821D-04 + 1.906444383D-07-4.982766330D-11 0.000000000D+00-4.297722870D+04 4.020333790D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24691.955 + 1.057843698D+07-4.514911370D+04 7.961728470D+01-8.146359430D-03 1.397002428D-06 +-1.270292676D-10 4.765901080D-15 0.000000000D+00 2.744686485D+05-5.018061190D+02 +C7H13_M Cycloheptanyl radical HF298=18.580 kcal Burcat G3B3 calc + 3 T11/06 C 7.00H 13.00 0.00 0.00 0.00 0 97.1781200 77738.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21840.747 +-7.021984200D+03 4.668376360D+02-8.711176030D+00 1.785282472D-01-8.629744120D-04 + 2.531809566D-06-2.678430676D-09 0.000000000D+00 5.213220210D+03 6.168004020D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21840.747 +-7.073206890D+05 1.249474509D+04-7.997261930D+01 2.874987809D-01-3.321448020D-04 + 2.070519083D-07-5.334083010D-11 0.000000000D+00-5.059671460D+04 4.633702050D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21840.747 + 1.026084377D+07-4.662042210D+04 8.419198550D+01-8.338273270D-03 1.530184551D-06 +-1.506038549D-10 6.147701370D-15 0.000000000D+00 2.823847174D+05-5.395394750D+02 +C7H14_M CycloHeptane HF298=-27.630 kcal REF=Burcat G3B3 + 3 T 4/13 C 7.00H 14.00 0.00 0.00 0.00 0 98.1860600 -115603.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20881.612 +-6.208442350D+03 4.279052760D+02-8.080799290D+00 1.675129080D-01-8.192641810D-04 + 2.455404894D-06-2.614394092D-09 0.000000000D+00-1.778092772D+04 5.831885600D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20881.612 +-7.878481630D+05 1.383929324D+04-8.860753670D+01 3.081425081D-01-3.518590270D-04 + 2.172149608D-07-5.552916140D-11 0.000000000D+00-7.996906570D+04 5.097324480D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20881.612 + 1.122715639D+07-5.086971590D+04 8.970533550D+01-9.182557680D-03 1.693638502D-06 +-1.675413691D-10 6.873371470D-15 0.000000000D+00 2.847771293D+05-5.815851850D+02 +C7H14O_M MIAK Methyl Isoamyl Ketone HF298=-307.56 kJ Thergas + 3 T11/11 C 7.00H 14.00O 1.00 0.00 0.00 0 114.1854600 -307560.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29613.670 +-2.547388396D+03 2.254934818D+02-5.455447420D+00 2.101505753D-01-1.028747968D-03 + 2.894562803D-06-3.037858003D-09 0.000000000D+00-4.120003670D+04 4.691394900D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29613.670 +-6.720877780D+05 1.129844161D+04-6.566246160D+01 2.548291586D-01-2.893322314D-04 + 1.798341333D-07-4.644143230D-11 0.000000000D+00-9.314523540D+04 3.952239820D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29613.670 + 1.225597491D+07-5.167924280D+04 9.161677020D+01-9.983013880D-03 1.811075637D-06 +-1.750463813D-10 7.002676660D-15 0.000000000D+00 2.686089528D+05-5.801046450D+02 +C7H14O2_M n Heptanoic (Enanthic) Acid C6H13COOH HF298=-127.7+/-3 kcal REF=Osmont + 3 T07/09 C 7.00H 14.00O 2.00 0.00 0.00 0 130.1848600 -534296.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30513.531 + 5.890610230D+03-2.675470878D+02 4.561813740D+00 1.511145974D-01-1.039293463D-03 + 3.886843690D-06-5.164311750D-09 0.000000000D+00-6.688119590D+04 4.004021900D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30513.531 +-7.722534310D+05 1.334692866D+04-7.956971720D+01 2.934126902D-01-3.304961050D-04 + 2.018713522D-07-5.117484440D-11 0.000000000D+00-1.296687632D+05 4.732509240D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30513.531 + 1.150313764D+07-5.130207570D+04 9.421643660D+01-9.360603180D-03 1.724386220D-06 +-1.701941832D-10 6.963649220D-15 0.000000000D+00 2.363204830D+05-5.945178280D+02 +C7H14O2_M methyl caproate C5H11COOCH3 HF298=-120.8+/-3 kcal REF=Osmont + 3 T08/09 C 7.00H 14.00O 2.00 0.00 0.00 0 130.1848600 -505427.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31738.852 + 2.381993119D+03-1.386963395D+02 3.125302707D+00 1.605107196D-01-1.008755703D-03 + 3.590334190D-06-4.608082470D-09 0.000000000D+00-6.408518670D+04 1.038480977D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31738.852 +-7.385662460D+05 1.268387763D+04-7.446187170D+01 2.807330370D-01-3.120838768D-04 + 1.891107488D-07-4.779401110D-11 0.000000000D+00-1.234041663D+05 4.455852140D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31738.852 + 1.190933478D+07-5.333652070D+04 9.825889630D+01-1.131805073D-02 2.142516213D-06 +-2.158226276D-10 8.984383140D-15 0.000000000D+00 2.516301782D+05-6.211280310D+02 +C7H15_M n-heptyl-1 HF298=+17.9 kJ NIST 94 Cp,S,H-H0 from TRC(10/83) tuvw-1930. + 2 T 4/16 C 7.00H 15.00 0.00 0.00 0.00 0 99.1940000 17900.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33543.000 +-1.671733527D+06 2.640010273D+04-1.526867719D+02 5.027121450D-01-6.521014090D-04 + 4.443488150D-07-1.227815017D-10 0.000000000D+00-1.257505931D+05 8.783933390D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33543.000 + 5.444544750D+06-3.456833500D+04 7.638655940D+01-3.298991290D-03 2.343546732D-07 + 2.467609460D-11-3.161979843D-15 0.000000000D+00 1.955330816D+05-4.641427570D+02 +C7H15_M Neoheptanyl radical 3,3Dimethyl-1-pentyl rad HF298=0.717+/-2 kcal Burcat + 3 T07/12 C 7.00H 15.00 0.00 0.00 0.00 0 99.1940000 2999.928 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29703.806 +-6.106671380D+03 4.059868270D+02-6.659928460D+00 1.712223779D-01-5.536792090D-04 + 1.070988942D-06-6.147939580D-10 0.000000000D+00-4.526176160D+03 5.593579290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29703.806 +-4.881234540D+05 8.072174030D+03-4.660448220D+01 2.082799869D-01-2.359948493D-04 + 1.490060388D-07-3.916625430D-11 0.000000000D+00-4.082159960D+04 2.883436029D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29703.806 + 1.345291258D+07-5.356115530D+04 9.147096440D+01-9.836491110D-03 1.734642710D-06 +-1.626907103D-10 6.308022410D-15 0.000000000D+00 3.200646910D+05-5.809291020D+02 +C7H15_M 3,3-dimethyl-2 pentyl radical Neopentyl-2 HF298=-0.6993 kcal G3B3 + 3 T09/06 C 7.00H 15.00 0.00 0.00 0.00 0 99.1940000 -2925.871 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30526.046 +-5.971496330D+03 4.509305050D+02-1.011873616D+01 2.325874795D-01-9.365295430D-04 + 2.225142425D-06-2.048199461D-09 0.000000000D+00-5.421490040D+03 6.757379290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30526.046 +-5.011282920D+05 7.945101170D+03-4.311195220D+01 1.954791178D-01-2.157671878D-04 + 1.340412943D-07-3.490584910D-11 0.000000000D+00-4.147740140D+04 2.714410933D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30526.046 + 1.352208427D+07-5.386711020D+04 9.217000080D+01-1.035863316D-02 1.889163907D-06 +-1.834793559D-10 7.369576100D-15 0.000000000D+00 3.211877950D+05-5.848312750D+02 +C7H15N3O5_M Pentyl-NENA HF298=-46.8 kcal NIST 94 + 3 T 8/14 C 7.00H 15.00N 3.00O 5.00 0.00 0 221.2112200 -195811.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45487.083 + 1.624394075D+03-7.692795710D+01 2.304535395D+00 2.613658221D-01-1.721723427D-03 + 6.323501250D-06-8.528978940D-09 0.000000000D+00-2.871724322D+04 1.716626269D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45487.083 +-9.314420230D+05 1.607407699D+04-9.383516980D+01 3.682869950D-01-4.120897360D-04 + 2.477809419D-07-6.177822690D-11 0.000000000D+00-1.034701770D+05 5.608747590D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45487.083 + 1.301091066D+07-6.127030870D+04 1.224603867D+02-1.287428574D-02 2.412429952D-06 +-2.417369027D-10 1.004283278D-14 0.000000000D+00 3.305139750D+05-7.624778660D+02 +C7H16_M NeoHeptane 3,3-Di-MethylPentane HF298=-47.63+/-2 kcal Burcat G3B3 + 3 T07/12 C 7.00H 16.00 0.00 0.00 0.00 0 100.2019400 -199283.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26394.779 +-1.925956629D+04 1.363741628D+03-3.280490550D+01 4.435847530D-01-2.050458785D-03 + 5.265653130D-06-5.400732180D-09 0.000000000D+00-3.149578580D+04 1.575329191D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26394.779 +-7.466294320D+05 1.168863259D+04-6.657972590D+01 2.494884835D-01-2.635691427D-04 + 1.526975370D-07-3.702897900D-11 0.000000000D+00-8.226342860D+04 3.935854960D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26394.779 + 1.230099382D+07-5.330405120D+04 9.488997030D+01-9.523388650D-03 1.752810952D-06 +-1.732690228D-10 7.109581610D-15 0.000000000D+00 2.901438216D+05-6.122277140D+02 +C7H16FO2P_M Soman HF298=-257.30 kcal Glaude et al JPC A 119(42),(2015),10527 + 2 T 7/16 C 7.00H 16.00F 1.00O 2.00P 1.00 0 182.1729042 -1076543.200 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-6.852012370D+07 7.966832870D+05-3.743959310D+03 9.220908110D+00-1.215970513D-02 + 8.306098470D-06-2.294103379D-09 0.000000000D+00-4.099955510D+06 2.140297823D+04 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 6.010896500D+06-3.551159880D+04 9.001079870D+01-3.826152790D-03 8.066332270D-07 +-9.362440000D-11 4.570207449D-15 0.000000000D+00 6.579366190D+04-5.363963120D+02 +C7H16O_M n-heptanol C7H15OH HF298=-81.2+/-0.39 kcal REF=NIST Webbook 98 + 3 T12/11 C 7.00H 16.00O 1.00 0.00 0.00 0 116.2013400 -339740.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36010.208 + 2.617228125D+02 1.999152142D+01-9.927087240D-01 2.519323365D-01-1.618259583D-03 + 5.430051770D-06-6.684944180D-09 0.000000000D+00-4.517768100D+04 2.616524621D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36010.208 +-8.989244060D+05 1.549435778D+04-9.033252770D+01 3.313186200D-01-3.802447590D-04 + 2.364507322D-07-6.081946120D-11 0.000000000D+00-1.170293535D+05 5.362103650D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36010.208 + 1.335780952D+07-5.746305590D+04 1.036396813D+02-1.022923480D-02 1.831118011D-06 +-1.752299084D-10 6.949257700D-15 0.000000000D+00 2.976336410D+05-6.553525980D+02 +C7H16O_M neo-heptanol C2H5C(CH3)2CH2OH HF298=-85.96 kcal REF=THERM (Bozzelli) + 3 T12/11 C 7.00H 16.00O 1.00 0.00 0.00 0 116.2013400 -359656.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39473.758 +-1.244062244D+04 9.711041020D+02-2.670592264D+01 5.182354960D-01-2.765450874D-03 + 8.007153790D-06-9.184335690D-09 0.000000000D+00-5.098717910D+04 1.304715151D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39473.758 +-6.513646360D+05 1.047012595D+04-5.615863350D+01 2.514322042D-01-2.822957277D-04 + 1.749569162D-07-4.512974700D-11 0.000000000D+00-9.735780100D+04 3.469576150D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39473.758 + 1.377832965D+07-5.670341620D+04 1.038078532D+02-9.838886530D-03 1.737440940D-06 +-1.639577438D-10 6.410389930D-15 0.000000000D+00 2.918346063D+05-6.516663310D+02 +C8_M linear biradical singlette HF0=345.46 kcal Karton Martin Mol. Phys 2009 + 3 EG8/09 C 8.00 0.00 0.00 0.00 0.00 0 96.0856000 1458866.467 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21847.986 + 2.327604786D+03-1.528294399D+02 6.636052810D+00 1.458572906D-02 1.051877532D-04 +-3.607834850D-07 3.365812630D-10 0.000000000D+00 1.733358871D+05-5.072998960D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21847.986 + 1.349116534D+05-2.383523320D+03 1.949549067D+01-4.413189580D-03 1.941195545D-05 +-1.832448904D-08 5.690009420D-12 0.000000000D+00 1.837387512D+05-7.796811850D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21847.986 + 9.197391410D+05-7.383793570D+03 2.769200075D+01-2.002990353D-03 4.329350620D-07 +-4.897707420D-11 2.251302386D-15 0.000000000D+00 2.125576260D+05-1.367860476D+02 +C8_M linear Triplet HF0=358.58+/-2 kcal Karton Martin Mol. Phys 2009 + 3 EG8/09 C 8.00 0.00 0.00 0.00 0.00 0 96.0856000 1513802.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21931.839 + 2.638726087D+03-1.760547237D+02 7.283691230D+00 6.009461860D-03 1.620847554D-04 +-5.273162110D-07 5.158966090D-10 0.000000000D+00 1.800062483D+05-1.115637759D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21931.839 + 1.438261384D+05-2.554841469D+03 2.060941212D+01-7.181021650D-03 2.308572697D-05 +-2.084064675D-08 6.384645770D-12 0.000000000D+00 1.911151006D+05-8.761808650D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21931.839 + 9.105814490D+05-7.307282180D+03 2.765001617D+01-1.990564336D-03 4.309135030D-07 +-4.880932920D-11 2.245869923D-15 0.000000000D+00 2.187048457D+05-1.398199824D+02 +C8H_M linear radical HF298=1230+/-35 kJ REF=Dorofeeva & Gurvich Thermochim Acta + 3 T11/07 C 8.00H 1.00 0.00 0.00 0.00 0 97.0935400 1230000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24130.592 + 3.493454670D+03-3.160719767D+02 1.408720385D+01-1.305741240D-01 1.389063184D-03 +-5.071532020D-06 6.707940260D-09 0.000000000D+00 1.459626449D+05-2.986617162D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24130.592 + 2.518319270D+05-4.717390560D+03 3.455308060D+01-3.472758910D-02 5.433966640D-05 +-3.798247500D-08 1.012258844D-11 0.000000000D+00 1.664883171D+05-1.604217522D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24130.592 + 2.104657755D+06-1.031902943D+04 3.188870440D+01-2.238371345D-03 4.497509110D-07 +-4.811808370D-11 2.118326278D-15 0.000000000D+00 2.039594707D+05-1.623510477D+02 +C8H2_M linear HF298=900+/-60 kJ REF=Dorofeeva & Gurvich Thermochim Acta 1991 + 3 T11/07 C 8.00H 2.00 0.00 0.00 0.00 0 98.1014800 900000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25093.239 + 5.227869240D+03-4.275501320D+02 1.688347057D+01-1.628112325D-01 1.571684524D-03 +-5.428598560D-06 6.875563510D-09 0.000000000D+00 1.065232731D+05-4.256272880D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25093.239 + 3.212739680D+05-5.702772530D+03 3.864572540D+01-3.633053320D-02 5.300639350D-05 +-3.477680020D-08 8.760991000D-12 0.000000000D+00 1.315029960D+05-1.868509782D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25093.239 + 2.902642111D+06-1.284090218D+04 3.585237140D+01-2.398239537D-03 4.522789520D-07 +-4.579586250D-11 1.922872862D-15 0.000000000D+00 1.798071249D+05-1.904450889D+02 +C8H5_M HCC-CH=CH-CH=C*-CCH linear HF298=809.45 kcal Burcat G3B3 + 3 T 5/06 C 8.00H 5.00 0.00 0.00 0.00 0 101.1253000 809453.376 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26557.518 + 7.656416140D+03-5.428816330D+02 1.744648382D+01-1.177617380D-01 1.059378413D-03 +-3.390604950D-06 4.143716980D-09 0.000000000D+00 9.590802010D+04-4.293415580D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26557.518 + 9.642392340D+04-1.405006709D+03 9.770832230D+00 5.058193230D-02-5.771244170D-05 + 3.798561990D-08-1.049249093D-11 0.000000000D+00 1.009612690D+05-2.427529059D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26557.518 + 4.608578740D+06-2.017084242D+04 4.736960330D+01-3.562165350D-03 6.384369270D-07 +-6.117007600D-11 2.427962505D-15 0.000000000D+00 2.125389230D+05-2.654809662D+02 +C8H5_M C6H5-CC* Acetylenyl-Benzene radical HF298=156.533 kcal Burcat G3B3 calc. + 3 T12/06 C 8.00H 5.00 0.00 0.00 0.00 0 101.1253000 654934.072 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19342.008 + 3.364204160D+03-2.559370574D+02 1.054481405D+01-6.782473210D-02 6.043867420D-04 +-1.775575052D-06 2.197871650D-09 0.000000000D+00 7.725595480D+04-1.593324514D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19342.008 +-2.413853375D+05 4.846055890D+03-3.430650080D+01 1.609178593D-01-1.931619336D-04 + 1.219876256D-07-3.149336280D-11 0.000000000D+00 5.490609110D+04 2.101878848D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19342.008 + 3.815029380D+06-2.051280402D+04 4.810401520D+01-3.404803310D-03 6.017204640D-07 +-5.704365230D-11 2.244112962D-15 0.000000000D+00 1.935102808D+05-2.821659545D+02 +C8H5_M o-EthynyPhenyl o-HCC-C6H4* HF298=133.6 kcal NIST 94 + 3 T10/13 C 8.00H 5.00 0.00 0.00 0.00 0 101.1253000 558982.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19470.696 + 9.023787840D+03-6.347566570D+02 2.043798883D+01-1.976151688D-01 1.413228242D-03 +-4.066089740D-06 4.669215910D-09 0.000000000D+00 6.693001640D+04-5.488091690D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19470.696 +-7.004751360D+04 2.101036556D+03-1.957352229D+01 1.290804160D-01-1.584209640D-04 + 1.027060232D-07-2.715110984D-11 0.000000000D+00 5.633206340D+04 1.266589674D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19470.696 + 4.010560890D+06-2.031658931D+04 4.763025690D+01-3.137727374D-03 5.316711980D-07 +-4.814251230D-11 1.802472776D-15 0.000000000D+00 1.814471849D+05-2.777406283D+02 +C8H6_M C6H5-CCH Phenyl-Acetylene HF298=75.93 kcal Burcat G3B3 calc + 3 T12/06 C 8.00H 6.00 0.00 0.00 0.00 0 102.1332400 317682.752 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20882.944 + 1.308651399D+04-9.295328450D+02 2.895261221D+01-3.211052700D-01 2.307726004D-03 +-6.918176440D-06 8.115646690D-09 0.000000000D+00 3.866821350D+04-8.945429880D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20882.944 + 5.644107030D+04-1.264689050D+02-6.518205630D+00 1.022210453D-01-1.240159967D-04 + 8.134176560D-08-2.191230474D-11 0.000000000D+00 3.746337780D+04 5.159782170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20882.944 + 4.757710480D+06-2.309043791D+04 5.268107320D+01-3.943547490D-03 7.066936470D-07 +-6.792470190D-11 2.708851948D-15 0.000000000D+00 1.690723326D+05-3.124885857D+02 +C8H6_M Pentalene BiCyclooctatetraene (fused C5H6) HF298=89.593+/-2. kcal Burcat + 3 T10/11 C 8.00H 6.00 0.00 0.00 0.00 0 102.1332400 374857.112 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17334.785 + 2.758806549D+03-1.555994886D+02 6.801102650D+00-1.668715742D-02 7.852718070D-05 + 5.280242750D-07-1.239426430D-09 0.000000000D+00 4.354268030D+04-2.452258081D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17334.785 +-1.721908003D+05 4.620957110D+03-4.061791780D+01 1.922825779D-01-2.427523029D-04 + 1.595332559D-07-4.246514110D-11 0.000000000D+00 2.359216505D+04 2.356201752D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17334.785 + 4.213308850D+06-2.255584181D+04 5.162295300D+01-3.357716880D-03 5.531484740D-07 +-4.834628600D-11 1.733101307D-15 0.000000000D+00 1.715878260D+05-3.099765180D+02 +C8H6_M Benzocyclobutene HF298=97.996 kcal REF=Burcat G3B3 calc. + 3 T08/06 C 8.00H 6.00 0.00 0.00 0.00 0 102.1332400 410015.264 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17470.545 +-3.969034940D+03 2.922021326D+02-3.988095940D+00 9.498857100D-02-4.633934680D-04 + 1.788880363D-06-2.385082401D-09 0.000000000D+00 4.628736550D+04 4.240820290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17470.545 +-2.052763934D+05 4.887375900D+03-4.042327610D+01 1.883703138D-01-2.345619261D-04 + 1.527442674D-07-4.041126890D-11 0.000000000D+00 2.624771895D+04 2.360850593D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17470.545 + 4.320372270D+06-2.297919642D+04 5.208158450D+01-3.576396230D-03 6.067123350D-07 +-5.491983180D-11 2.052821416D-15 0.000000000D+00 1.784649105D+05-3.133275052D+02 +C8H6O_M 2,3-Benzofuran Zhu & Bozzelli JPCRD 32 (2003),1713 + 3 T03/04 C 8.00H 6.00O 1.00 0.00 0.00 0 118.1326400 17000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18124.186 + 6.120571560D+02 6.744448040D+00 2.563054215D+00 2.636596846D-02-1.055846145D-04 + 9.657244540D-07-1.696466211D-09 0.000000000D+00-1.066252102D+02 1.629536369D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18124.186 +-2.538522379D+05 5.770113450D+03-4.690478290D+01 2.112078229D-01-2.610578242D-04 + 1.681256173D-07-4.399891390D-11 0.000000000D+00-2.509049757D+04 2.716347421D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18124.186 + 4.185959670D+06-2.367817181D+04 5.554247110D+01-3.748695500D-03 6.434240390D-07 +-5.904937280D-11 2.242373577D-15 0.000000000D+00 1.338140535D+05-3.341070360D+02 +C8H6O2_M 2,3-Benzodioxin Zhu & Bozzelli JPCRD 32(2003),1713 + 3 T02/04 C 8.00H 6.00O 2.00 0.00 0.00 0 134.1320400 -71200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21265.442 + 4.313381720D+03-3.274381800D+02 1.332871424D+01-1.123469477D-01 8.992258640D-04 +-2.401566381D-06 2.648149068D-09 0.000000000D+00-1.009855649D+04-2.567120176D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21265.442 +-2.242010022D+05 5.108149750D+03-4.166502100D+01 2.042234071D-01-2.501254991D-04 + 1.599735299D-07-4.165126580D-11 0.000000000D+00-3.316079020D+04 2.439426739D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21265.442 + 4.271329680D+06-2.435294908D+04 5.904574240D+01-3.952243970D-03 6.891004720D-07 +-6.437257600D-11 2.492938388D-15 0.000000000D+00 1.262957210D+05-3.532550880D+02 +C8H6S_M Benzothyophene HF298=39.604+/-2. kcal REF=Burcat G3B3 + 3 T12/10 C 8.00H 6.00S 1.00 0.00 0.00 0 134.1992400 165703.136 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19516.724 + 3.769749240D+03-2.123033036D+02 8.207195130D+00-4.356101080D-02 4.055612810D-04 +-7.536898970D-07 4.938391410D-10 0.000000000D+00 1.831821637D+04-6.041153250D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19516.724 +-1.932746248D+05 4.583432560D+03-3.863427220D+01 1.921545158D-01-2.385433391D-04 + 1.544474231D-07-4.061192890D-11 0.000000000D+00-2.033790918D+03 2.271864992D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19516.724 + 4.199701130D+06-2.316687467D+04 5.525470940D+01-3.655939680D-03 6.261015450D-07 +-5.731128910D-11 2.170046351D-15 0.000000000D+00 1.488479792D+05-3.293556400D+02 +C8H7_M n-styryl radical C6H5CH=CH* HF298=393.5 kJ Blanquart Pitsch JPC 111, + 3 T12/07 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 393500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19829.733 + 4.125115840D+03-2.094927147D+02 6.919117630D+00-5.949230850D-03 1.084779062D-04 + 1.849088061D-07-6.173413020D-10 0.000000000D+00 4.570439300D+04-1.482183196D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19829.733 +-2.599626906D+05 5.656395350D+03-4.388346050D+01 2.032599302D-01-2.549882506D-04 + 1.667991514D-07-4.420113340D-11 0.000000000D+00 2.022075570D+04 2.589608688D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19829.733 + 4.801481100D+06-2.439782806D+04 5.506851990D+01-3.648724820D-03 6.134634360D-07 +-5.639508860D-11 2.153062546D-15 0.000000000D+00 1.850644251D+05-3.284232060D+02 +C8H7_M i-styryl radical C6H5-C*=CH2 HF298=367.7 kJ REF=Burcat G3B3 calc + 3 T12/07 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 367685.736 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20617.642 + 6.042155950D+03-3.848451250D+02 1.240094262D+01-7.975163100D-02 6.554282940D-04 +-1.769697863D-06 2.064973175D-09 0.000000000D+00 4.302992750D+04-2.285697915D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20617.642 +-2.468126980D+05 5.311158880D+03-4.061362640D+01 1.937734786D-01-2.421370843D-04 + 1.583946367D-07-4.204335140D-11 0.000000000D+00 1.847594761D+04 2.422978792D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20617.642 + 4.904193100D+06-2.463924414D+04 5.538761350D+01-3.808503600D-03 6.532546130D-07 +-6.130608180D-11 2.392227896D-15 0.000000000D+00 1.835814831D+05-3.297360680D+02 +C8H7_M o-styrene radical C6H4CH=CH2 HF298=96.039+/-2. kcal REF=Burcat G3B3 + 3 T12/07 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 401827.176 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19859.686 + 5.522570820D+03-3.060966145D+02 9.254436740D+00-3.029012273D-02 2.608979227D-04 +-3.593477390D-07 1.484908781D-10 0.000000000D+00 4.701692300D+04-1.119622741D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19859.686 +-3.244351910D+05 6.597512370D+03-4.833969410D+01 2.113178403D-01-2.621150245D-04 + 1.697701659D-07-4.462661630D-11 0.000000000D+00 1.667170331D+04 2.851542614D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19859.686 + 4.843779610D+06-2.474940236D+04 5.538755010D+01-3.791435680D-03 6.474018630D-07 +-6.049574660D-11 2.350732379D-15 0.000000000D+00 1.881485241D+05-3.309499230D+02 +C8H7_M 1,3,5,7 CycloOctaTeraEne-1-yl HF298=120.44 kcal Burcat G3B3 calc + 3 T12/05 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 503920.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.603 +-3.904126100D+02 1.066316985D+02-1.335449830D+00 9.275834370D-02-4.804095350D-04 + 1.953197242D-06-2.758472681D-09 0.000000000D+00 5.795416000D+04 3.080033267D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.603 +-1.966664151D+05 4.507119350D+03-3.594927670D+01 1.788318894D-01-2.195500695D-04 + 1.427273102D-07-3.787245350D-11 0.000000000D+00 3.871333860D+04 2.150521422D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.603 + 5.342922530D+06-2.646084083D+04 5.726928100D+01-4.346038890D-03 7.611285310D-07 +-7.137298720D-11 2.773437294D-15 0.000000000D+00 2.112299838D+05-3.459239240D+02 +C8H7_M 2,3,5,7 CycloOctaTeraEne-1-yl HF298=120.41 kcal Burcat G3B3 calc + 3 T11/05 C 8.00H 7.00 0.00 0.00 0.00 0 103.1411800 503795.440 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.582 +-3.885645190D+02 1.067794767D+02-1.342807429D+00 9.279597500D-02-4.803803220D-04 + 1.953161915D-06-2.759078326D-09 0.000000000D+00 5.793882090D+04 3.083001847D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.582 +-1.963764879D+05 4.501809430D+03-3.591986300D+01 1.787771657D-01-2.195037444D-04 + 1.427078996D-07-3.786909660D-11 0.000000000D+00 3.872275840D+04 2.148811572D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19947.582 + 5.344160540D+06-2.645938382D+04 5.726429800D+01-4.343132140D-03 7.603579490D-07 +-7.127465860D-11 2.768550339D-15 0.000000000D+00 2.112106826D+05-3.458898090D+02 +C8H7N_M Indole HF298=156.5+/-1.25 kJ REF=Das, Frankel et al JPCRD 22,(1993),658 + 3 T12/10 C 8.00H 7.00N 1.00 0.00 0.00 0 117.1479200 156500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19325.202 + 1.113949269D+03-3.897452120D+01 4.098666480D+00 7.978773190D-04 1.298638966D-04 + 1.304678337D-07-5.866793690D-10 0.000000000D+00 1.666263709D+04 1.050350076D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19325.202 +-2.982294395D+05 6.442335990D+03-5.119701200D+01 2.283694080D-01-2.799008863D-04 + 1.785236764D-07-4.633619010D-11 0.000000000D+00-1.162751302D+04 2.944790179D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19325.202 + 3.880150120D+06-2.400799438D+04 5.914755020D+01-4.078610100D-03 7.291290780D-07 +-6.990275440D-11 2.780182592D-15 0.000000000D+00 1.506110061D+05-3.560358940D+02 +C8H7N_M o-ToluoNitrile C6H4(CH3)CN NIST 94 HF298=187.8 kJ + 3 T 2/12 C 8.00H 7.00N 1.00 0.00 0.00 0 117.1479200 187800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22305.594 + 4.735519420D+03-3.174129330D+02 1.169233993D+01-6.834636810D-02 6.254137850D-04 +-1.757226226D-06 2.051811424D-09 0.000000000D+00 2.095102644D+04-1.978772887D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22305.594 +-2.871580845D+05 5.523592310D+03-3.795049610D+01 1.780009510D-01-2.067309364D-04 + 1.286779262D-07-3.303749480D-11 0.000000000D+00-4.856199010D+03 2.319704200D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22305.594 + 5.965784640D+06-2.919224561D+04 6.166801200D+01-5.080232720D-03 9.210870060D-07 +-8.964254130D-11 3.621092350D-15 0.000000000D+00 1.894936680D+05-3.738418060D+02 +C8H8_M Cubane Pentacyclo[4.2.0.0.0.0]Octane HF298=146.093+/-2. kcal Burcat G3B3 + 3 T12/10 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 611253.112 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14268.587 + 2.092050061D+03-1.026427183D+02 5.294232260D+00 1.013638518D-02-3.400893120D-04 + 2.295777258D-06-3.430070860D-09 0.000000000D+00 7.217724560D+04 5.817659260D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14268.587 +-4.181918270D+05 1.047031777D+04-8.873867020D+01 3.448476860D-01-4.588431670D-04 + 3.121806169D-07-8.515578940D-11 0.000000000D+00 2.706532156D+04 4.857936220D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14268.587 + 4.332635490D+06-2.595612898D+04 5.907788830D+01-3.630774250D-03 5.627592090D-07 +-4.499290560D-11 1.415619716D-15 0.000000000D+00 2.177534530D+05-3.677766240D+02 +C8H8_M Styrene C6H5-CH=CH2 HF298=35.644+/-2 kcal Burcat G3B3 + 3 T12/10 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 149134.496 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19780.793 + 2.937041949D+03-1.342910285D+02 5.105699520D+00 1.456406987D-02 5.227240270D-07 + 4.097428130D-07-7.219260570D-10 0.000000000D+00 1.607122922D+04 4.646653930D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19780.793 +-3.690701020D+05 7.446392170D+03-5.449054930D+01 2.301474455D-01-2.843766527D-04 + 1.840787787D-07-4.841127700D-11 0.000000000D+00-1.753919734D+04 3.165734980D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19780.793 + 5.699296970D+06-2.819050808D+04 6.014748720D+01-4.296090030D-03 7.299321640D-07 +-6.765642460D-11 2.605490935D-15 0.000000000D+00 1.786021908D+05-3.667518030D+02 +C8H8_M 1,3,5,7 CycloOctaTeraEne HF298=71.13+/-0.3 kcal Dorofeeva 1986 + 3 T11/05 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 297600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20606.579 +-4.594379830D+03 4.334944410D+02-1.111687752D+01 2.297810962D-01-1.382583626D-03 + 4.808009750D-06-6.230062690D-09 0.000000000D+00 3.204851990D+04 6.683845210D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20606.579 +-2.252161821D+05 5.186664280D+03-4.081769810D+01 1.945314848D-01-2.367882962D-04 + 1.537699189D-07-4.097257890D-11 0.000000000D+00 1.081690491D+04 2.392805881D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20606.579 + 5.649277300D+06-2.916137258D+04 6.268376070D+01-5.394977070D-03 1.003356879D-06 +-9.988417050D-11 4.117265730D-15 0.000000000D+00 2.014292307D+05-3.850165550D+02 +C8H8_M 2,3,5,7 CycloOctaTeraEne HF298=93.077 kcal G3B3 calc Burcat + 3 T11/05 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 389434.168 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20235.292 +-3.368894350D+03 2.562305588D+02-3.779235480D+00 1.165458723D-01-5.981625940D-04 + 2.208426735D-06-2.921792272D-09 0.000000000D+00 4.360780650D+04 4.121027080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20235.292 +-2.719004710D+05 5.723509800D+03-4.271114740D+01 1.943453522D-01-2.328642564D-04 + 1.490177970D-07-3.913779960D-11 0.000000000D+00 1.919330568D+04 2.529364800D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20235.292 + 6.363721960D+06-3.067559265D+04 6.275451770D+01-5.178430590D-03 9.218400120D-07 +-8.798493000D-11 3.483574640D-15 0.000000000D+00 2.230807365D+05-3.861284750D+02 +C8H8_M Benzocyclobutane C6H4C2H4 HF298=47.915 kcal G3B3 Burcat + 3 T08/06 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 200476.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18114.997 + 1.570199572D+03-5.891339550D+01 3.970228060D+00 1.537042738D-02-1.806116687D-05 + 4.618389700D-07-7.229408350D-10 0.000000000D+00 2.217885799D+04 8.983670270D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18114.997 +-4.074464990D+05 8.216805020D+03-6.019797000D+01 2.412573828D-01-2.945523640D-04 + 1.893408298D-07-4.964997880D-11 0.000000000D+00-1.459448910D+04 3.460428100D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18114.997 + 5.881268500D+06-2.991350960D+04 6.220619990D+01-4.961135770D-03 8.736088330D-07 +-8.239477180D-11 3.221085080D-15 0.000000000D+00 1.947440393D+05-3.852478910D+02 +C8H8O_M Acetophenone HF298=-86.7+/-1.7 kJ Cox Pilcher 1970; Pedley Rylance + 3 T12/13 C 8.00H 8.00O 1.00 0.00 0.00 0 120.1485200 -86700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23204.718 + 2.929160180D+03-1.983155977D+02 7.960117610D+00-1.185459498D-02 2.846890000D-04 +-8.109467010D-07 1.114915512D-09 0.000000000D+00-1.256005387D+04-5.075190700D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23204.718 +-3.709516910D+05 7.129484160D+03-4.888738950D+01 2.147383368D-01-2.581630220D-04 + 1.644911124D-07-4.288347630D-11 0.000000000D+00-4.528529470D+04 2.914868378D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23204.718 + 6.600838200D+06-3.139171404D+04 6.543926090D+01-5.444307910D-03 9.315115640D-07 +-8.467206370D-11 3.177087260D-15 0.000000000D+00 1.697479484D+05-3.985166790D+02 +C8H8O2_M MethylBenzoate HF298=-273.45+/-0.77 kJ Steele JCEngData 47,2002,669 + 3 T 1/15 C 8.00H 8.00O 2.00 0.00 0.00 0 136.1479200 -273450.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25355.196 + 3.984056740D+03-2.663873339D+02 8.566200260D+00 2.075569801D-02-5.853413070D-05 + 5.793775250D-07-8.918586150D-10 0.000000000D+00-3.504182560D+04-9.075145280D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25355.196 +-4.963912600D+05 9.174519840D+03-5.989220110D+01 2.444918482D-01-2.864730004D-04 + 1.766305031D-07-4.464028470D-11 0.000000000D+00-7.763295360D+04 3.551356880D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25355.196 + 5.595442030D+06-3.012262644D+04 6.807814270D+01-5.720075900D-03 1.065905196D-06 +-1.061712597D-10 4.377348350D-15 0.000000000D+00 1.364585020D+05-4.109098290D+02 +C8H9_M PhenylEthyl Rad C6H5CH2CH2* BURCAT G3B3 calc HF298=237.714 kJ + 3 A11/04 C 8.00H 9.00 0.00 0.00 0.00 0 105.1570600 237713.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22134.640 +-1.716799165D+03 9.769928730D+01 1.721036180D+00 3.609605920D-02 5.670782600D-05 +-1.843766930D-07 4.149353980D-10 0.000000000D+00 2.559354856D+04 2.196066977D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22134.640 +-2.719022184D+05 5.791335390D+03-4.393540720D+01 2.085497758D-01-2.596632512D-04 + 1.711649962D-07-4.589922900D-11 0.000000000D+00 4.890777080D+02 2.600267603D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22134.640 + 7.109893390D+06-3.231567000D+04 6.534771570D+01-5.174977140D-03 8.382766300D-07 +-7.139934980D-11 2.478657356D-15 0.000000000D+00 2.154789095D+05-4.002130560D+02 +C8H9_M 2-Ethyl-Benzene Rad C6H5CH*CH3 HF298=44.417+/-2. kcal Burcat G3B3 + 3 T 1/14 C 8.00H 9.00 0.00 0.00 0.00 0 105.1570600 185840.728 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22246.138 + 3.564561160D+03-2.388349891D+02 9.449274730D+00-3.044697084D-02 3.051005009D-04 +-5.388382320D-07 3.663971210D-10 0.000000000D+00 2.045783008D+04-1.108963470D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22246.138 +-3.536217170D+05 6.880430140D+03-4.793749520D+01 2.094296190D-01-2.494459721D-04 + 1.585352641D-07-4.131898720D-11 0.000000000D+00-1.114247017D+04 2.855142175D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22246.138 + 7.444149990D+06-3.404750530D+04 6.731353560D+01-5.826879620D-03 9.924716150D-07 +-8.989907790D-11 3.364056450D-15 0.000000000D+00 2.196650214D+05-4.150590050D+02 +C8H9_M 2-Methyl-Benzyl Radical o-CH3C6H4CH2* HF298=43.451 kcal G3B3 Burcat + 3 T 9/13 C 8.00H 9.00 0.00 0.00 0.00 0 105.1570600 181798.984 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21284.766 + 1.921932939D+03-9.836586540D+01 5.291442760D+00-6.699361260D-03 2.962379950D-04 +-7.816977140D-07 8.912699610D-10 0.000000000D+00 1.966525212D+04 5.484342220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21284.766 +-3.251636180D+05 6.275987970D+03-4.498204990D+01 2.040423829D-01-2.429508115D-04 + 1.543546510D-07-4.020081320D-11 0.000000000D+00-8.780631610D+03 2.661443372D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21284.766 + 7.115083340D+06-3.310117520D+04 6.670731800D+01-5.355782850D-03 9.323508440D-07 +-8.697456880D-11 3.364294240D-15 0.000000000D+00 2.129523205D+05-4.121494410D+02 +C8H9_M 3,5-DiMethylPhenyl HF298=266.3 kJ REF=NIST 94 + 3 T12/10 C 8.00H 9.00 0.00 0.00 0.00 0 105.1570600 266300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22549.577 + 6.748347380D+03-3.902904590D+02 1.044299839D+01 6.596735970D-04-4.180829160D-05 + 7.414864830D-07-1.378894880D-09 0.000000000D+00 3.067520766D+04-1.975690278D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22549.577 +-4.593983990D+05 8.335681600D+03-5.305495360D+01 2.113615013D-01-2.424975812D-04 + 1.494328733D-07-3.802283200D-11 0.000000000D+00-8.716764450D+03 3.173943060D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22549.577 + 7.332805000D+06-3.419439870D+04 6.692004530D+01-5.938219880D-03 1.075377090D-06 +-1.045354795D-10 4.217782700D-15 0.000000000D+00 2.301256435D+05-4.141453220D+02 +C8H9+_M 1,3-methylPhenylmethylene cation m-CH3C6H4CH2+ HF298=871.6 kJ Burcat G3B3 + 2 T 1/12 C 8.00H 9.00E -1.00 0.00 0.00 0 105.1565114 871600.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21480.314 + 1.486493951D+05 9.383866850D+02-1.898118210D+01 1.355993555D-01-1.509104210D-04 + 9.124655040D-08-2.284379575D-11 0.000000000D+00 1.007768322D+05 1.196701898D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21480.314 + 7.680951760D+06-3.427628810D+04 6.660772510D+01-5.747010480D-03 1.026956030D-06 +-9.873904110D-11 3.948175180D-15 0.000000000D+00 3.042687473D+05-4.128913880D+02 +C8H10_M o-Di-Methyl-Benzene 1,2-C6H4(CH3)2 HF298=4.413 kcal G3B3 Burcat + 3 T 9/13 C 8.00H 10.00 0.00 0.00 0.00 0 106.1650000 18463.992 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21374.144 +-1.513155866D+03 1.291258304D+02 9.054211800D-01 5.082260940D-02-1.082106551D-04 + 4.578509470D-07-5.491830010D-10 0.000000000D+00-7.385332530D+02 2.451321329D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21374.144 +-4.700971440D+05 8.607225180D+03-5.724148510D+01 2.264924168D-01-2.608418588D-04 + 1.615636867D-07-4.131175740D-11 0.000000000D+00-3.939210140D+04 3.376327870D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21374.144 + 8.158359540D+06-3.769121620D+04 7.175037270D+01-6.477674520D-03 1.166519770D-06 +-1.127552020D-10 4.524006880D-15 0.000000000D+00 2.213675741D+05-4.498666340D+02 +C8H10_M 1,4-dimethylbenzene para-C6H4(CH3)2 HF298=4.7 kcal Burcat G3B3 calc + 3 T01/07 C 8.00H 10.00 0.00 0.00 0.00 0 106.1650000 19652.248 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19944.256 +-3.980941240D+03 1.962669188D+02 2.601011502D+00-1.878081579D-02 4.920478420D-04 +-1.812126693D-06 2.776465444D-09 0.000000000D+00-7.568439840D+02 2.078375810D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19944.256 +-4.353019800D+05 8.495953630D+03-6.084932320D+01 2.441366614D-01-2.905810330D-04 + 1.849227970D-07-4.841533230D-11 0.000000000D+00-3.798712310D+04 3.519442580D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19944.256 + 7.256414270D+06-3.606245080D+04 7.163575790D+01-6.681245630D-03 1.245060218D-06 +-1.242497906D-10 5.135269470D-15 0.000000000D+00 2.097293226D+05-4.494607140D+02 +C8H10_M EthylBenzene C6H5CH2CH3 G3B3 calc Burcat G3B3 calc. HF298=Rossini 1945 + 3 A11/04 C 8.00H 10.00 0.00 0.00 0.00 0 106.1650000 29790.080 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.331 +-3.740940330D+03 2.817148738D+02-4.279981830D+00 1.263577029D-01-6.356184950D-04 + 2.297972179D-06-2.936900705D-09 0.000000000D+00 8.443393790D+01 4.393281760D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.331 +-3.507522500D+05 7.259581310D+03-5.382849500D+01 2.343611246D-01-2.851427699D-04 + 1.847223628D-07-4.893263500D-11 0.000000000D+00-3.114607129D+04 3.128782030D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.331 + 8.132749940D+06-3.727330840D+04 7.268411310D+01-6.475429290D-03 1.119241224D-06 +-1.028527304D-10 3.902605830D-15 0.000000000D+00 2.198637297D+05-4.542512530D+02 +C8H12_M trans-3,6-Dimethyl-1,4-cycloHexaDiene Burcat G3B3 + 3 T01/07 C 8.00H 12.00 0.00 0.00 0.00 0 108.1808800 52622.168 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23495.143 +-1.326345957D+03 2.009134763D+02-4.966834990D+00 1.480448882D-01-6.521946720D-04 + 1.996168612D-06-2.314452809D-09 0.000000000D+00 2.983050263D+03 4.306479390D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23495.143 +-5.309547690D+05 9.281529410D+03-5.930875940D+01 2.377359515D-01-2.714512190D-04 + 1.683845145D-07-4.327948930D-11 0.000000000D+00-3.913207070D+04 3.481808200D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23495.143 + 9.882779890D+06-4.401806230D+04 8.135087300D+01-7.636644990D-03 1.381309637D-06 +-1.340844205D-10 5.401768650D-15 0.000000000D+00 2.640173611D+05-5.172462470D+02 +C8H14_M 1-Octayne HF298=80.7+/-3.6 kJ Rogers et al JACS 101,(1979),671 + 3 T 2/15 C 8.00H 14.00 0.00 0.00 0.00 0 110.1967600 80700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28958.890 +-7.810358580D+03 5.870774840D+02-1.419738373D+01 3.070132919D-01-1.663840068D-03 + 5.023593250D-06-5.739819300D-09 0.000000000D+00 4.395600180D+03 8.293716330D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28958.890 +-6.232072950D+05 1.118682022D+04-7.065124050D+01 2.829549079D-01-3.388200230D-04 + 2.185705325D-07-5.786727330D-11 0.000000000D+00-4.504526910D+04 4.162057540D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28958.890 + 1.201763946D+07-5.063038970D+04 9.111481100D+01-9.226414070D-03 1.620149303D-06 +-1.510973885D-10 5.817913440D-15 0.000000000D+00 3.085640772D+05-5.763311560D+02 +C8H14_M Bicyclo[2,2,2]octane CH(-CH2-CH2-)3CH B3LYP vibs PM3 Moments + 3 T08/04 C 8.00H 14.00 0.00 0.00 0.00 0 110.1967600 -99035.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20374.064 +-8.572688610D+03 5.621215870D+02-9.402059170D+00 1.644030977D-01-8.165975180D-04 + 2.584785628D-06-2.798320020D-09 0.000000000D+00-1.621454734D+04 6.479519530D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20374.064 +-8.130866860D+05 1.505882135D+04-1.024746683D+02 3.610998180D-01-4.290583370D-04 + 2.719034185D-07-7.075338420D-11 0.000000000D+00-8.264749520D+04 5.783370220D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20374.064 + 1.068573329D+07-5.040016980D+04 9.206810420D+01-8.847434410D-03 1.606405754D-06 +-1.563699735D-10 6.312548280D-15 0.000000000D+00 2.817649637D+05-5.976148700D+02 +C8H14_M H2C=CH-CH(CH3)-CH(CH3)-CH=CH2 HF298=6.4+/-6. kcal NIST 94 + 3 T11/13 C 8.00H 14.00 0.00 0.00 0.00 0 110.1967600 26777.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28719.812 +-7.911551860D+03 6.760862440D+02-1.819995741D+01 3.399407520D-01-1.721805881D-03 + 4.900762720D-06-5.426617560D-09 0.000000000D+00-2.263742945D+03 9.731880080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28719.812 +-6.109115300D+05 1.036405130D+04-6.256722710D+01 2.553365245D-01-2.960829641D-04 + 1.869989857D-07-4.881599690D-11 0.000000000D+00-4.830371940D+04 3.721183050D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28719.812 + 1.159847862D+07-4.936630890D+04 8.965899080D+01-8.690604430D-03 1.567116080D-06 +-1.512612205D-10 6.050980220D-15 0.000000000D+00 2.941021871D+05-5.676688280D+02 +C8H14_M cis Pentalene Octahydro BiCyclo[3.3.0]Octane nonplanar HF298=-93+/-2 kJ + 3 T10/11 C 8.00H 14.00 0.00 0.00 0.00 0 110.1967600 -93000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20887.304 +-2.177114769D+03 1.572914894D+02-2.902000242D-01 7.187061360D-02-3.114798343D-04 + 1.195911873D-06-1.272223981D-09 0.000000000D+00-1.420045713D+04 2.756491936D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20887.304 +-8.105934770D+05 1.505007602D+04-1.024627287D+02 3.631548860D-01-4.340010560D-04 + 2.762680823D-07-7.212411350D-11 0.000000000D+00-8.192264320D+04 5.794320340D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20887.304 + 1.062915075D+07-5.000558290D+04 9.172098890D+01-8.694375650D-03 1.570295653D-06 +-1.520283786D-10 6.103949910D-15 0.000000000D+00 2.801351193D+05-5.931062850D+02 +C8H16_M CycloOctane HF298=-27.339+/-2. kcal Burcat G3B3 + 3 T12/10 C 8.00H 16.00 0.00 0.00 0.00 0 112.2126400 -114386.376 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23922.530 +-7.175013640D+03 4.841664590D+02-9.514401720D+00 1.943619524D-01-9.321364350D-04 + 2.776162717D-06-2.980322543D-09 0.000000000D+00-1.819077335D+04 6.170292510D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23922.530 +-8.963957150D+05 1.561387570D+04-9.942486870D+01 3.473829880D-01-3.950473610D-04 + 2.430759775D-07-6.197120520D-11 0.000000000D+00-8.848298270D+04 5.668519700D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23922.530 + 1.290385518D+07-5.827989660D+04 1.028622960D+02-1.050665739D-02 1.937138517D-06 +-1.915833778D-10 7.858572850D-15 0.000000000D+00 3.285079330D+05-6.725000900D+02 +C8H16O2_M n-Octanoic Acid B3LYP/6-31G(d) HF298=-132.4 kcal Osmont IJCK 39 07 + 3 T 7/09 C 8.00H 16.00O 2.00 0.00 0.00 0 144.2114400 -553961.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33475.500 + 2.871555494D+03-1.561376783D+02 3.249030710D+00 1.608366522D-01-9.842192340D-04 + 3.562632950D-06-4.560946250D-09 0.000000000D+00-7.005462630D+04 1.152706671D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33475.500 +-8.545466910D+05 1.494215345D+04-9.157357950D+01 3.432757950D-01-3.931587410D-04 + 2.423374407D-07-6.174217370D-11 0.000000000D+00-1.395575087D+05 5.374464780D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33475.500 + 1.242169626D+07-5.650500920D+04 1.063893143D+02-1.092632757D-02 2.042006871D-06 +-2.037416499D-10 8.409282160D-15 0.000000000D+00 2.629480130D+05-6.728306240D+02 +C8H17_M n-octyl-1 HF298=-2.51 kJ NIST 94 Cp,S,H-H0 TRC(10/83) tuvw-1930. + 2 T 3/16 C 8.00H 17.00 0.00 0.00 0.00 0 113.2205800 -2510.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38103.000 +-1.934341020D+06 3.054979841D+04-1.767903462D+02 5.801596680D-01-7.517414040D-04 + 5.112469050D-07-1.410193668D-10 0.000000000D+00-1.482285194D+05 1.013724333D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38103.000 + 5.632227670D+06-3.821157180D+04 8.637940380D+01-3.608993200D-03 2.544416002D-07 + 2.908441513D-11-3.679450920D-15 0.000000000D+00 2.119753836D+05-5.262432260D+02 +C8H17_M 2,3,3-triMethylPentyl-5 HF298=-4.8 kcal NIST 94 + 3 T 4/16 C 8.00H 17.00 0.00 0.00 0.00 0 113.2205800 -20083.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31297.659 +-1.466017451D+04 1.207053972D+03-3.363890290D+01 5.113189610D-01-2.532484817D-03 + 6.976909490D-06-7.666467770D-09 0.000000000D+00-9.851015130D+03 1.587564491D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31297.659 +-5.564020620D+05 9.081557930D+03-5.402050600D+01 2.446321571D-01-2.802569214D-04 + 1.781262229D-07-4.700434430D-11 0.000000000D+00-4.864536240D+04 3.227205030D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31297.659 + 1.421421214D+07-5.796662160D+04 1.017671567D+02-9.535739850D-03 1.674149424D-06 +-1.575411547D-10 6.148325890D-15 0.000000000D+00 3.417657720D+05-6.522077590D+02 +C8H18_M 2,3,3-triMethylPentane HF298=-216.4+/-1.4 kJ Prosen Rossini 1945 J Res NBS + 3 T 4/16 C 8.00H 18.00 0.00 0.00 0.00 0 114.2285200 -216400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30655.981 +-1.601859660D+04 1.286186365D+03-3.512402660D+01 5.212860180D-01-2.608393300D-03 + 7.294113420D-06-8.129161050D-09 0.000000000D+00-3.365861940D+04 1.644069924D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30655.981 +-5.812561300D+05 9.575731940D+03-5.798524010D+01 2.546961600D-01-2.874373077D-04 + 1.807792748D-07-4.739289770D-11 0.000000000D+00-7.436252600D+04 3.425502510D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30655.981 + 1.512990639D+07-6.203587590D+04 1.073024232D+02-1.042488942D-02 1.852476664D-06 +-1.765577692D-10 6.982171260D-15 0.000000000D+00 3.426260140D+05-6.940277060D+02 +C8H18O_M 1-Octanol HF298=-356.+/-5 kJ NIST Webbook average of 6 data + 3 T 3/15 C 8.00H 18.00O 1.00 0.00 0.00 0 130.2279200 -356000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33612.164 + 9.087669710D+02 7.063475710D+01-5.604077230D+00 3.023481955D-01-1.952663593D-03 + 6.551290980D-06-8.087329530D-09 0.000000000D+00-4.688954370D+04 4.355184560D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33612.164 +-1.018106749D+06 1.765224858D+04-1.066918024D+02 3.800324870D-01-4.402128130D-04 + 2.755925794D-07-7.124098990D-11 0.000000000D+00-1.285096843D+05 6.220599570D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33612.164 + 1.513153806D+07-6.493100670D+04 1.139577435D+02-1.199943379D-02 2.152490421D-06 +-2.058802952D-10 8.151589500D-15 0.000000000D+00 3.407159780D+05-7.316717380D+02 +C8H20Pb_M (C2H5)4Pb TETRAETHYLLEAD MOPAC HF298 109.6 kJ Webbook 2003 + 3 T 3/04 C 8.00H 20.00PB 1.00 0.00 0.00 0 323.4444000 109600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40263.977 +-6.507246080D+03 6.395749650D+02-2.100603601D+01 4.588553810D-01-2.425707216D-03 + 7.118154730D-06-7.994781770D-09 0.000000000D+00 6.516160600D+03 1.031742671D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40263.977 +-6.891903490D+05 1.247559370D+04-7.987371020D+01 3.560930300D-01-4.458866930D-04 + 2.998977658D-07-8.205486330D-11 0.000000000D+00-4.883808980D+04 4.616934300D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40263.977 + 1.544647504D+07-6.355815340D+04 1.164141112D+02-9.859657110D-03 1.662937749D-06 +-1.493033351D-10 5.522199440D-15 0.000000000D+00 3.886250960D+05-7.405022540D+02 +C9_M linear biradical Singlet Sigma+ vib=Van Orden Chem Rev 98,(1998),2313 + 3 T03/09 C 9.00 0.00 0.00 0.00 0.00 0 108.0963000 1568665.479 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24669.619 + 2.211987993D+03-1.244002516D+02 5.549639950D+00 4.624177300D-02-1.104313095D-04 + 5.038639420D-07-1.034823345D-09 0.000000000D+00 1.861278385D+05-5.304062240D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24669.619 + 2.403653457D+05-4.264812360D+03 3.223640270D+01-3.442534270D-02 6.299937400D-05 +-4.868290220D-08 1.394815385D-11 0.000000000D+00 2.052232280D+05-1.459317292D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24669.619 + 1.439569246D+06-9.491973170D+03 3.219261940D+01-2.589541221D-03 5.612891670D-07 +-6.365742870D-11 2.932519258D-15 0.000000000D+00 2.381031902D+05-1.635937125D+02 +C9H_M linear Radical HF298=1310+/-35. kJ REF=Dorofeeva & Gurvich Thermochim 1992 + 3 T11/07 C 9.00H 1.00 0.00 0.00 0.00 0 109.1042400 1310000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26889.230 + 3.711747320D+03-3.306128490D+02 1.463812104D+01-1.282571234D-01 1.426244978D-03 +-5.239477650D-06 6.934995720D-09 0.000000000D+00 1.552972379D+05-3.136594339D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26889.230 + 2.483240784D+05-4.722409070D+03 3.516772620D+01-2.872536678D-02 4.735758410D-05 +-3.390943950D-08 9.162223720D-12 0.000000000D+00 1.757309327D+05-1.624794192D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26889.230 + 2.076027606D+06-1.077302648D+04 3.521140430D+01-2.363824377D-03 4.770149430D-07 +-5.121442810D-11 2.261056402D-15 0.000000000D+00 2.151246640D+05-1.798352448D+02 +C9H4_M Tetraethynylmethane C(CCH)4 PM3 HF298 est NIST 94 + 3 T08/02 C 9.00H 4.00 0.00 0.00 0.00 0 112.1280600 913785.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21768.326 + 4.129163320D+03-1.308089958D+02 2.916044814D+00 5.753746030D-02-2.376005016D-04 + 1.201579700D-06-1.934085591D-09 0.000000000D+00 1.078723722D+05 9.365077630D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21768.326 + 1.690090576D+05-1.525418581D+03 1.105774297D+00 8.572842310D-02-1.145514649D-04 + 8.217430160D-08-2.382919025D-11 0.000000000D+00 1.158814656D+05 8.166221310D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21768.326 + 3.919590470D+06-1.973976310D+04 4.796494730D+01-3.433692250D-03 6.173479610D-07 +-5.935895300D-11 2.362841028D-15 0.000000000D+00 2.205766665D+05-2.788334914D+02 +C9H7_M 1-INDENYL RADICAL BAC/MP4 calc. Melius Database AA0K HF298=68.23 kcal + 3 T 9/96 C 9.00H 7.00 0.00 0.00 0.00 0 115.1518800 285599.840 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20199.027 + 4.458745350D+03-2.643525620D+02 9.774533140D+00-6.620577060D-02 5.573816490D-04 +-1.172037139D-06 1.030956767D-09 0.000000000D+00 3.281803990D+04-1.198495948D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20199.027 +-1.319068268D+05 4.106644200D+03-4.006087150D+01 2.111475531D-01-2.723438177D-04 + 1.825362907D-07-4.946408400D-11 0.000000000D+00 1.513721722D+04 2.301530617D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20199.027 + 4.218451420D+06-2.442165498D+04 5.952813810D+01-4.221583420D-03 7.559570620D-07 +-7.236725300D-11 2.867248073D-15 0.000000000D+00 1.693751593D+05-3.568145010D+02 +C9H7_M 3-Indenyl Radical HF298=102.946 kcal MOPAC 2000 PM3 + 3 T 1/14 C 9.00H 7.00 0.00 0.00 0.00 0 115.1518800 430726.064 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19141.265 + 1.812090775D+03-8.394217000D+01 4.989760160D+00-4.653350390D-03 1.616322516D-04 +-8.065164470D-08-1.563187652D-10 0.000000000D+00 4.981803960D+04 7.190299100D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19141.265 +-3.119256832D+05 6.617331870D+03-5.115987060D+01 2.237116641D-01-2.736868005D-04 + 1.755737492D-07-4.590567450D-11 0.000000000D+00 2.045779413D+04 2.965794561D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19141.265 + 5.005257430D+06-2.706620299D+04 6.067860380D+01-4.501539440D-03 7.945575400D-07 +-7.514929330D-11 2.947028420D-15 0.000000000D+00 2.039574346D+05-3.689532970D+02 +C9H7_M 1-H-7-Indenyl Radical HF298=100.5 kcal Cramer et al JPC A 105,(2001),2091 + 3 T12/13 C 9.00H 7.00 0.00 0.00 0.00 0 115.1518800 420492.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19141.265 + 1.812064718D+03-8.394037940D+01 4.989711090D+00-4.652663950D-03 1.616270690D-04 +-8.063163560D-08-1.563497139D-10 0.000000000D+00 4.858716580D+04 7.190491370D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19141.265 +-3.119256828D+05 6.617331770D+03-5.115987010D+01 2.237116625D-01-2.736867982D-04 + 1.755737475D-07-4.590567400D-11 0.000000000D+00 1.922692662D+04 2.965794515D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19141.265 + 5.005239610D+06-2.706616040D+04 6.067856500D+01-4.501521680D-03 7.945532180D-07 +-7.514876090D-11 2.947002358D-15 0.000000000D+00 2.027262858D+05-3.689530130D+02 +C9H7+_M C6H5CH=C=CH* cation Allenyl-Benzen Burcat G3B3 HF298=1128.8+/-8. kJ + 2 T 1/12 C 9.00H 7.00E -1.00 0.00 0.00 0 115.1513314 1128800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22341.318 + 3.662965580D+05-2.045964651D+03-4.606465400D+00 1.075104594D-01-1.224417610D-04 + 7.494157210D-08-1.887917862D-11 0.000000000D+00 1.461858009D+05 3.730948980D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22341.318 + 6.069661560D+06-2.869441299D+04 6.143604420D+01-4.727851960D-03 8.383780890D-07 +-8.004025050D-11 3.179840000D-15 0.000000000D+00 2.999323234D+05-3.718079140D+02 +C9H7_M o-Benzene-2-methyl*-1-Ethynyl HF298=103.6 kcal NIST 94 + 3 T12/13 C 9.00H 7.00 0.00 0.00 0.00 0 115.1518800 433462.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22191.843 + 4.882347610D+03-3.334154400D+02 1.287422671D+01-1.268868192D-01 1.171827411D-03 +-3.535584130D-06 4.158848720D-09 0.000000000D+00 5.054080150D+04-2.236465287D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22191.843 +-3.227773490D+04 1.598296558D+03-1.948360859D+01 1.507596764D-01-1.904684918D-04 + 1.268887133D-07-3.425651920D-11 0.000000000D+00 4.347497370D+04 1.218987536D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22191.843 + 5.472215610D+06-2.593820328D+04 5.864954390D+01-3.730001420D-03 6.017666680D-07 +-5.131828720D-11 1.785706367D-15 0.000000000D+00 1.994998164D+05-3.499068800D+02 +C9H7_M p-Methylenyl-Benzene-Ethynyl p-CH2*-C6H4-CCH HF298=103.0 kcal NIST 94 + 3 T 1/14 C 9.00H 7.00 0.00 0.00 0.00 0 115.1518800 430952.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21535.972 + 6.097356980D+03-4.451560650D+02 1.662840081D+01-1.814547879D-01 1.503511144D-03 +-4.505500880D-06 5.273344280D-09 0.000000000D+00 5.064749550D+04-3.741149580D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21535.972 +-3.504254970D+04 1.604173501D+03-1.947172144D+01 1.471960458D-01-1.801155172D-04 + 1.175526157D-07-3.137832697D-11 0.000000000D+00 4.321075720D+04 1.213269207D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21535.972 + 6.035247490D+06-2.908114624D+04 6.341217440D+01-6.064029300D-03 1.163506923D-06 +-1.184977606D-10 4.971496700D-15 0.000000000D+00 2.177086457D+05-3.848664800D+02 +C9H7N_M QUINOLINE BENZO(B)PYRIDINE, 1-BENZAZINE + 3 T 5/99 C 9.00H 7.00N 1.00 0.00 0.00 0 129.1586200 200520.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20521.156 + 5.858255110D+03-3.927369790D+02 1.369164388D+01-1.170092810D-01 9.240211110D-04 +-2.516767064D-06 2.948445654D-09 0.000000000D+00 2.293269349D+04-2.760936311D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20521.156 +-2.830491597D+05 6.359912130D+03-5.165806220D+01 2.357547270D-01-2.904918427D-04 + 1.873868203D-07-4.928473140D-11 0.000000000D+00-5.925966170D+03 2.965114950D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20521.156 + 4.494325900D+06-2.696680482D+04 6.438670380D+01-4.963901900D-03 9.212076320D-07 +-9.152196390D-11 3.765404780D-15 0.000000000D+00 1.732529650D+05-3.908526190D+02 +C9H7N_M ISOQUINOLINE BENZO(B)PYRIDINE, 1-BENZAZINE + 3 T 5/99 C 9.00H 7.00N 1.00 0.00 0.00 0 129.1586200 204610.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20577.822 + 4.472433290D+03-2.937288789D+02 1.097253248D+01-8.163398370D-02 7.033727770D-04 +-1.853909403D-06 2.160720419D-09 0.000000000D+00 2.310269512D+04-1.678255459D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20577.822 +-3.050539758D+05 6.690651920D+03-5.328744580D+01 2.392546427D-01-2.944580651D-04 + 1.896639023D-07-4.980678610D-11 0.000000000D+00-7.031253220D+03 3.059536018D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20577.822 + 4.516930910D+06-2.702607096D+04 6.438225390D+01-4.950892140D-03 9.167901590D-07 +-9.089848270D-11 3.732738870D-15 0.000000000D+00 1.741489812D+05-3.908685400D+02 +C9H8_M INDENE BAC/MP4 calc. Melius Database AA0J HF298=39.23 kcal + 3 T 9/96 C 9.00H 8.00 0.00 0.00 0.00 0 116.1598200 164138.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19799.331 + 1.744269563D+03-8.263261610D+01 4.997906810D+00-5.226385280D-03 1.910023080D-04 +-2.537964259D-07 2.577764526D-10 0.000000000D+00 1.766916033D+04 6.512451660D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19799.331 +-2.931183041D+05 6.716998420D+03-5.457836770D+01 2.425849907D-01-3.022113558D-04 + 1.978064484D-07-5.276602410D-11 0.000000000D+00-1.171825835D+04 3.117007753D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19799.331 + 5.099188180D+06-2.892892600D+04 6.552444110D+01-5.328701490D-03 9.874420450D-07 +-9.788938810D-11 4.016969510D-15 0.000000000D+00 1.816172184D+05-4.017999120D+02 +C9H8_M o-Benzene-1-methyl-2-Ethyne HF298=66.94+/-4 kcal CAS# 766-82-5 + 3 T12/13 C 9.00H 8.00 0.00 0.00 0.00 0 116.1598200 280076.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23836.268 + 8.869066750D+03-5.716561420D+02 1.676619448D+01-1.242036909D-01 1.009448403D-03 +-2.853465793D-06 3.179540290D-09 0.000000000D+00 3.272110720D+04-4.240629720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23836.268 +-2.049271217D+05 4.010740180D+03-2.881433423D+01 1.622163882D-01-1.881826313D-04 + 1.178698443D-07-3.046454506D-11 0.000000000D+00 1.297142927D+04 1.793623840D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23836.268 + 6.794762360D+06-3.140146402D+04 6.533705910D+01-5.114659890D-03 8.957250880D-07 +-8.417098490D-11 3.283054790D-15 0.000000000D+00 2.144729094D+05-3.984318420D+02 +C9H8_M m-Benzene-1-methyl-3-Ethyne HF298=65.80+/-4. kcal REF=Green RMG 2013 + 3 T12/13 C 9.00H 8.00 0.00 0.00 0.00 0 116.1598200 65800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23568.335 + 6.282534390D+03-4.775216470D+02 1.734501488D+01-1.479885747D-01 1.181933397D-03 +-3.482101600D-06 4.115365740D-09 0.000000000D+00 6.574557240D+03-4.235512120D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23568.335 +-2.273136109D+05 4.617197760D+03-3.367990050D+01 1.751840227D-01-2.055255993D-04 + 1.295818671D-07-3.363762870D-11 0.000000000D+00-1.532457918D+04 2.056878252D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23568.335 + 6.717884470D+06-3.146991157D+04 6.537143380D+01-5.122051560D-03 8.961065450D-07 +-8.409061940D-11 3.274415740D-15 0.000000000D+00 1.888843152D+05-3.992420810D+02 +C9H8_M p-EthynylToluene p-HCC-C6H4-CH3 HF298=65.94 kcal MOPAC 2000 PM3 + 3 T10/13 C 9.00H 8.00 0.00 0.00 0.00 0 116.1598200 275892.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21367.236 +-1.367676269D+03 7.112094930D+01 3.532654660D+00-1.410115201D-02 4.819429170D-04 +-1.742695060D-06 2.542409933D-09 0.000000000D+00 3.035703922D+04 1.525453053D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21367.236 +-2.261730533D+05 4.835335510D+03-3.731949080D+01 1.843971200D-01-2.173227151D-04 + 1.383433730D-07-3.642100470D-11 0.000000000D+00 9.468493400D+03 2.230142560D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21367.236 + 6.356426800D+06-3.191065150D+04 6.675950010D+01-5.917365240D-03 1.104374416D-06 +-1.104122312D-10 4.572430290D-15 0.000000000D+00 2.154809318D+05-4.112468220D+02 +C9H8_M Benzene-1-Propyne HF298=71.6 kcal NIST 94 + 2 T11/13 C 9.00H 8.00 0.00 0.00 0.00 0 116.1598200 299574.400 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 1.472592471D+06-1.595407329D+04 6.835614380D+01-1.339260066D-01 1.701835825D-04 +-1.099853920D-07 2.859514381D-11 0.000000000D+00 1.161417867D+05-3.906957310D+02 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-3.092437392D+06 7.134045380D+03 1.604775116D+00 2.115659209D-03 1.221677910D-06 +-2.579372351D-10 1.620770233D-14 0.000000000D+00-1.457522264D+04 1.022019440D+01 + +C9H8 Benzene-1-Propyne C6H5-CH2-CCH HF298=71.6 kcal NIST 94 + 2 T11/13 C 9.00H 8.00 0.00 0.00 0.00 0 116.1598200 299574.400 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 6.161326830D+06-6.675184180D+04 2.860021013D+02-5.603464000D-01 7.120480930D-04 +-4.601788690D-07 1.196420787D-10 0.000000000D+00 3.712167140D+05-1.634670916D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 2.613285972D+07-8.127363280D+04 1.181880275D+02-3.726841760D-02 1.269135042D-05 +-2.015267127D-09 1.215689004D-13 0.000000000D+00 5.402584230D+05-7.762290710D+02 +C9H8_M Benzene-2-propyne C6H5-CC-CH3 HF298=268.2+/-2.2 kJ CAS# 673-32-5 + 3 T11/13 C 9.00H 8.00 0.00 0.00 0.00 0 116.1598200 268200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23388.215 +-3.025040909D+03 1.340856128D+02 2.780493837D+00 2.411047067D-02 1.576785681D-04 +-6.154787950D-07 1.041505267D-09 0.000000000D+00 2.892839868D+04 1.816329400D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23388.215 +-3.488139970D+05 6.726221910D+03-4.602756290D+01 2.043928790D-01-2.418974397D-04 + 1.531254255D-07-3.985471130D-11 0.000000000D+00-7.445117730D+02 2.757201594D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23388.215 + 6.696370730D+06-3.207887410D+04 6.605907820D+01-5.443757410D-03 9.727048540D-07 +-9.323118770D-11 3.707876070D-15 0.000000000D+00 2.165647224D+05-4.043195860D+02 +C9H9_M Indanyl Radical any location HF298=59.552 kcal Burcat G3B3 + 3 T10/13 C 9.00H 9.00 0.00 0.00 0.00 0 117.1677600 249165.568 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21146.195 + 8.184558600D+02-1.683685288D+01 2.679665522D+00 3.864891870D-02-7.283752930D-05 + 4.712761250D-07-5.515173470D-10 0.000000000D+00 2.753160393D+04 1.497817108D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21146.195 +-4.405346400D+05 8.776799510D+03-6.375851670D+01 2.621252039D-01-3.193157980D-04 + 2.052073578D-07-5.386006860D-11 0.000000000D+00-1.171667424D+04 3.661847760D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21146.195 + 6.489155030D+06-3.326990370D+04 7.026640630D+01-5.671687200D-03 1.013711366D-06 +-9.709491500D-11 3.856217890D-15 0.000000000D+00 2.193116991D+05-4.356074790D+02 +C9H10_M INDANE HF298=60.9+/-2.1 kJ Burcat B3LYP/6-31G(d) + 3 T 9/13 C 9.00H 10.00 0.00 0.00 0.00 0 118.1757000 60900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20412.017 + 2.557191985D+03-1.289707140D+02 5.378464750D+00 1.074282303D-02 1.349185450D-05 + 4.489648220D-07-7.696001680D-10 0.000000000D+00 5.346408260D+03 3.155437147D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20412.017 +-5.291992190D+05 1.028151035D+04-7.332216660D+01 2.851492728D-01-3.421856560D-04 + 2.173404044D-07-5.651135040D-11 0.000000000D+00-4.122292370D+04 4.181064990D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20412.017 + 7.518476710D+06-3.756912500D+04 7.565594220D+01-6.428690460D-03 1.152601713D-06 +-1.108086902D-10 4.419128400D-15 0.000000000D+00 2.227896674D+05-4.765609860D+02 +C9H10_M Methyl styrene HF298=27. kcal REF Rossini et al 1953 Thermo Prop Hydrocar + 3 T12/11 C 9.00H 10.00 0.00 0.00 0.00 0 118.1757000 112968.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23730.450 +-2.836529700D+01 1.662127256D+01 2.586243643D+00 5.925221240D-02-2.333071995D-04 + 1.092393910D-06-1.500708652D-09 0.000000000D+00 1.069858776D+04 1.626640930D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23730.450 +-4.501411810D+05 8.801912240D+03-6.202580750D+01 2.592977323D-01-3.148765741D-04 + 2.018186917D-07-5.277774730D-11 0.000000000D+00-2.869665534D+04 3.603195850D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23730.450 + 7.233816200D+06-3.492771810D+04 7.225677200D+01-5.671479600D-03 9.845957460D-07 +-9.143617740D-11 3.516145460D-15 0.000000000D+00 2.138971360D+05-4.460125770D+02 +C9H10_M Benzene-2-propenyl C6H5-CH2-CH=CH2 HF298=32.6 kcal NIST 94 + 3 T10/13 C 9.00H 10.00 0.00 0.00 0.00 0 118.1757000 136398.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24269.157 +-2.967736358D+03 1.312055225D+02 2.809984485D+00 2.885978064D-02 1.332456245D-04 +-5.759725380D-07 1.120362893D-09 0.000000000D+00 1.297714240D+04 1.934909648D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24269.157 +-4.854379260D+05 9.155588740D+03-6.196088400D+01 2.531601682D-01-3.022753733D-04 + 1.920373604D-07-5.001813680D-11 0.000000000D+00-2.785199917D+04 3.638872210D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24269.157 + 7.959206540D+06-3.743334640D+04 7.458443790D+01-6.512343610D-03 1.113250990D-06 +-1.017843066D-10 3.864064880D-15 0.000000000D+00 2.326093864D+05-4.621819790D+02 +C9H10_M Phenyl-Cyclopropane HF298=150.7 kJ Fuchs et al Can J Chem 60,(1982),1832 + 3 T12/14 C 9.00H 10.00 0.00 0.00 0.00 0 118.1757000 150700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22187.545 + 1.064327683D+03-7.335596780D+01 5.297805150D+00 1.694826324D-02-8.829446660D-06 + 4.575104580D-07-6.316114510D-10 0.000000000D+00 1.569915190D+04 5.021824600D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22187.545 +-4.257260360D+05 9.013776710D+03-6.798734980D+01 2.829507586D-01-3.535370140D-04 + 2.319289792D-07-6.179513250D-11 0.000000000D+00-2.427134719D+04 3.874778940D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22187.545 + 7.725547500D+06-3.687688600D+04 7.460379960D+01-6.299494510D-03 1.092095215D-06 +-1.005894242D-10 3.819845360D-15 0.000000000D+00 2.303532697D+05-4.654927470D+02 +C9H10O2_M EthylBenzoate HF298=-306.57+/-0.97 kJ Steele & JCEngData 47,2002,667 + 3 T 1/15 C 9.00H 10.00O 2.00 0.00 0.00 0 150.1745000 -306570.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29241.271 +-1.777799442D+03 9.062395190D+01 1.408930196D+00 1.051290963D-01-4.608182310D-04 + 1.637513776D-06-1.998717217D-09 0.000000000D+00-4.070849500D+04 2.304814124D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29241.271 +-5.086870980D+05 9.528895560D+03-6.283678720D+01 2.667209321D-01-3.157219793D-04 + 1.986438961D-07-5.132119480D-11 0.000000000D+00-8.356870180D+04 3.721350690D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29241.271 + 8.128101910D+06-3.951018640D+04 8.245310120D+01-7.904781960D-03 1.480349847D-06 +-1.475876778D-10 6.078644600D-15 0.000000000D+00 1.895393397D+05-5.067560530D+02 +C9H11_M Propyl Benzene Radical C3* C6H5-C3H6* HF298=51.3 kcal REF=NIST 94 + 3 T12/11 C 9.00H 11.00 0.00 0.00 0.00 0 119.1836400 214639.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26454.420 +-3.969895990D+03 2.162718027D+02-6.872919190D-01 9.599059220D-02-3.300189580D-04 + 1.051136182D-06-1.105601586D-09 0.000000000D+00 2.187584629D+04 3.331976200D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26454.420 +-4.412716120D+05 8.519882060D+03-5.855845440D+01 2.537994462D-01-3.088032607D-04 + 2.000113315D-07-5.294270710D-11 0.000000000D+00-1.567126473D+04 3.458538450D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26454.420 + 9.246577210D+06-4.118785710D+04 7.998588220D+01-7.697754210D-03 1.360828549D-06 +-1.276524892D-10 4.942148700D-15 0.000000000D+00 2.656469317D+05-4.961491040D+02 +C9H11NO2_M PhenylAlanine HF298=-76.9+/-1. kcal Karton Martin Theor Chem Acc 2014 + 3 T 2/15 C 9.00H 11.00N 1.00O 2.00 0.00 0 165.1891800 -321749.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29612.029 +-3.788789090D+03 2.552131746D+02-2.666081086D+00 1.122161226D-01-2.943546499D-04 + 8.954384990D-07-9.073482390D-10 0.000000000D+00-4.308637250D+04 4.273522720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29612.029 +-3.931627860D+05 8.008711280D+03-5.960236830D+01 2.823385009D-01-3.472451040D-04 + 2.251443602D-07-5.944685010D-11 0.000000000D+00-7.777403310D+04 3.467836860D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29612.029 + 8.716608230D+06-4.124149850D+04 8.724890180D+01-7.005211870D-03 1.188025702D-06 +-1.066775145D-10 3.939430700D-15 0.000000000D+00 1.976429459D+05-5.369761450D+02 +C9H12_M TetraVinylMethane C(CH=CH2)4 PM3 HF298 est NIST 94 + 3 T08/02 C 9.00H 12.00 0.00 0.00 0.00 0 120.1915800 250621.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31734.238 +-4.269591860D+03 2.469079426D+02 7.787968680D-01 7.428238130D-02 2.516199472D-05 +-4.914838840D-07 1.092434714D-09 0.000000000D+00 2.543864490D+04 2.560715586D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31734.238 +-2.849596288D+05 5.535298070D+03-3.661791800D+01 2.006089836D-01-2.419098696D-04 + 1.593296395D-07-4.315211430D-11 0.000000000D+00 1.492980176D+03 2.254749937D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31734.238 + 1.033013343D+07-4.318609830D+04 8.193514590D+01-6.358720910D-03 8.404756900D-07 +-5.295616280D-11 1.079707053D-15 0.000000000D+00 2.838925729D+05-5.089426440D+02 +C9H12_M Benzene-Isopropyl HF298=3.9+/-1.1 kJ Prosen Johnson Rossini JRes NBS 1946 + 3 T11/13 C 9.00H 12.00 0.00 0.00 0.00 0 120.1915800 3900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25647.239 +-3.570230040D+03 2.955734781D+02-5.902233360D+00 1.639024682D-01-7.230193390D-04 + 2.158320533D-06-2.384406054D-09 0.000000000D+00-3.506560660D+03 4.883574400D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25647.239 +-6.122917260D+05 1.092551333D+04-7.104902860D+01 2.814106792D-01-3.340185410D-04 + 2.116238021D-07-5.501036470D-11 0.000000000D+00-5.259950630D+04 4.125225960D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25647.239 + 9.491882900D+06-4.334635900D+04 8.365463680D+01-7.817059020D-03 1.418792702D-06 +-1.376568929D-10 5.531034890D-15 0.000000000D+00 2.524364257D+05-5.270100000D+02 +C9H16_M HF298=63.0+/-1. kJ Steele et al J Chem Eng Data 47,(2002),701 + 3 T12/14 C 9.00H 16.00 0.00 0.00 0.00 0 124.2233400 63000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33426.520 +-4.695886720D+02 1.889641311D+01 2.207344557D+00 1.371783256D-01-6.830302670D-04 + 2.336922115D-06-2.916614344D-09 0.000000000D+00 3.492720100D+03 1.939158071D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33426.520 +-6.774074910D+05 1.172965583D+04-7.017713710D+01 2.804016974D-01-3.169164260D-04 + 1.969006684D-07-5.094203420D-11 0.000000000D+00-5.063055850D+04 4.215931140D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33426.520 + 1.421745317D+07-6.021312860D+04 1.063740370D+02-1.208863348D-02 2.241519046D-06 +-2.212607876D-10 9.030341530D-15 0.000000000D+00 3.636257300D+05-6.765936430D+02 +C9H18O2_M cis-n-Nonanoic Acid B3LYP/6-31G(d) HF298=-137.1 kcal REF=Osmont et al + 3 T 7/09 C 9.00H 18.00O 2.00 0.00 0.00 0 158.2380200 -573626.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37685.827 +-8.136383460D+02-1.548508908D+01 2.651585347D+00 1.804003978D-01-1.084211524D-03 + 3.858872660D-06-4.807833300D-09 0.000000000D+00-7.350624740D+04 1.662543064D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37685.827 +-9.781036600D+05 1.733399763D+04-1.073400041D+02 3.995034650D-01-4.630274340D-04 + 2.881495517D-07-7.393691420D-11 0.000000000D+00-1.532306776D+05 6.253111420D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37685.827 + 1.438521636D+07-6.437124740D+04 1.197072027D+02-1.197840600D-02 2.161597386D-06 +-2.081000896D-10 8.295272260D-15 0.000000000D+00 3.074635692D+05-7.605787140D+02 +C9H18O6_M TATP TriacetoneTriperoxide 33,66,99-hexamethyl-1,4,7-cyclonanotriperoxan + 3 A07/05 C 9.00H 18.00O 6.00 0.00 0.00 0 222.2356200 -395471.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47779.648 +-8.983038840D+03 8.568395130D+02-2.544501222D+01 3.923783830D-01-1.025489631D-03 + 1.390897517D-06-4.453419720D-10 0.000000000D+00-5.580805090D+04 1.250666288D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47779.648 +-4.231713840D+05 5.740762420D+03-3.102960889D+01 2.451758948D-01-2.732409002D-04 + 1.693987614D-07-4.394875670D-11 0.000000000D+00-8.123768330D+04 1.913901503D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47779.648 + 1.392477978D+07-6.222851900D+04 1.295409937D+02-1.150500865D-02 2.146500542D-06 +-2.146599722D-10 8.895415420D-15 0.000000000D+00 3.122113043D+05-8.140519860D+02 +C9H19_M n-nonyl-1 HF298=-23.2 kJ NIST 94 Cp,S,H-H0= TRC (10/83) tuvw-1930. + 2 T 3/16 C 9.00H 19.00 0.00 0.00 0.00 0 127.2471600 -23200.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42664.000 +-2.194880643D+06 3.468565820D+04-2.009261442D+02 6.580503180D-01-8.525930120D-04 + 5.794639040D-07-1.597637121D-10 0.000000000D+00-1.706561056D+05 1.149114030D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42664.000 + 5.277365610D+06-4.025702810D+04 9.457297490D+01-2.940305194D-03 6.979109280D-09 + 6.805236700D-11-5.907088140D-15 0.000000000D+00 2.181954750D+05-5.754450060D+02 +C9H20_M n-Nonane HF298=-228.3 kJ Good JCP 60,(1974),3144 + 3 T12/14 C 9.00H 20.00 0.00 0.00 0.00 0 128.2551000 -228300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35169.255 + 7.320109800D+02 1.131410461D+02-6.756496530D+00 3.494286790D-01-2.425070106D-03 + 8.462835970D-06-1.084455519D-08 0.000000000D+00-3.184090670D+04 4.705907760D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35169.255 +-1.049305560D+06 1.836441893D+04-1.108196115D+02 3.896043700D-01-4.427864930D-04 + 2.744539298D-07-7.065614590D-11 0.000000000D+00-1.164833143D+05 6.463947220D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35169.255 + 1.697510173D+07-7.275415980D+04 1.247456545D+02-1.423660941D-02 2.629532682D-06 +-2.589029215D-10 1.054626889D-14 0.000000000D+00 4.033940210D+05-8.079016250D+02 +C9H20O_M n-Nonanol C9H19OH HF298=-377.+/-9. kJ Webbook 2010 + 3 T12/14 C 9.00H 20.00O 1.00 0.00 0.00 0 144.2545000 -377000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36997.494 + 1.093003139D+03 1.092692322D+02-8.283393370D+00 3.786882100D-01-2.531119490D-03 + 8.593872360D-06-1.079803416D-08 0.000000000D+00-4.989028180D+04 5.287125220D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36997.494 +-1.163706993D+06 2.004047658D+04-1.197554252D+02 4.187182470D-01-4.769324820D-04 + 2.946644638D-07-7.542759750D-11 0.000000000D+00-1.426667339D+05 6.973339220D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36997.494 + 1.702737840D+07-7.327403540D+04 1.275705701D+02-1.333704132D-02 2.373864853D-06 +-2.256518058D-10 8.891208320D-15 0.000000000D+00 3.876862620D+05-8.235127990D+02 +C10_M cyclic? Singlet 1A'1 HF0=345.01 kcal REF=Karton et al Mol. Phys. 2009 + 3 EG8/09 C 10.00 0.00 0.00 0.00 0.00 0 120.1070000 1459362.814 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26375.973 + 5.281377070D+02-3.914941690D+01 4.316668370D+00 5.781102040D-02-8.678276520D-05 + 1.356724399D-07-1.714696702D-10 0.000000000D+00 1.724681057D+05 5.991958540D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26375.973 + 1.556409145D+05-2.693062277D+03 2.177600493D+01 1.787344048D-03 1.508707770D-05 +-1.693306871D-08 5.526543860D-12 0.000000000D+00 1.847116099D+05-8.834031420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26375.973 + 1.146729755D+06-9.565822210D+03 3.521276350D+01-2.584864707D-03 5.577958740D-07 +-6.301496760D-11 2.893195897D-15 0.000000000D+00 2.236576989D+05-1.801409586D+02 +C10_M linear Triplet Sigma-g HF0=412.33 kcal REF=Karton et al Mol Phys 2009 + 3 EG8/09 C 10.00 0.00 0.00 0.00 0.00 0 120.1070000 1741114.003 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26460.283 + 8.397055230D+02-6.490620290D+01 5.079950040D+00 4.648842200D-02-6.413921260D-06 +-1.115174735D-07 1.117054922D-10 0.000000000D+00 2.064234984D+05 4.077469800D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26460.283 + 1.735591986D+05-3.011600411D+03 2.370027800D+01-2.782611777D-03 2.086814049D-05 +-2.072344156D-08 6.535357560D-12 0.000000000D+00 2.200586331D+05-9.804489840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26460.283 + 1.134894184D+06-9.451177700D+03 3.514458040D+01-2.562561724D-03 5.536843920D-07 +-6.261522280D-11 2.877273552D-15 0.000000000D+00 2.568614395D+05-1.783748925D+02 +C10D8_M Naphthalene-D-8 HF298=118.05 kJ REF=Chen et al JPCRD 8,(1979),527 + 3 T01/10 C 10.00D 8.00 0.00 0.00 0.00 0 136.2198160 118050.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23647.440 + 6.317977380D+03-4.240114290D+02 1.467313954D+01-1.341392679D-01 1.069991910D-03 +-2.571364652D-06 2.390671162D-09 0.000000000D+00 1.273622188D+04-3.234934650D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23647.440 + 2.234751404D+05-1.865250558D+03-4.067005160D+00 1.222109690D-01-1.321709953D-04 + 7.737245420D-08-1.933929981D-11 0.000000000D+00 2.237968778D+04 2.912407249D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23647.440 + 1.992264730D+06-2.209247409D+04 6.704851890D+01-5.652074340D-03 1.194816996D-06 +-1.327135026D-10 6.008881020D-15 0.000000000D+00 1.277411445D+05-3.992885270D+02 +C10H_M linear radical HF298=1450+/-40. kJ REF=Dorofeeva & Gurvich Thermochim + 3 T11/07 C 10.00H 1.00 0.00 0.00 0.00 0 121.1149400 1450000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29534.411 + 2.221090995D+03-2.501303238D+02 1.345876095D+01-1.165702181D-01 1.467430264D-03 +-5.571032440D-06 7.505576990D-09 0.000000000D+00 1.715302809D+05-2.504470364D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29534.411 + 3.027581232D+05-5.753581410D+03 4.245338110D+01-4.253839940D-02 6.756220280D-05 +-4.779289780D-08 1.285939666D-11 0.000000000D+00 1.969156557D+05-2.009684999D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29534.411 + 2.428150915D+06-1.237582780D+04 3.931644960D+01-2.784354163D-03 5.670490390D-07 +-6.133140850D-11 2.723841970D-15 0.000000000D+00 2.410159757D+05-2.038117171D+02 +C10H2_M linear HF298=1120+/-80 kJ REF=Dorofeeva & Gurvich Thermochim Acta 1991, + 3 T11/07 C 10.00H 2.00 0.00 0.00 0.00 0 122.1228800 1120000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30500.512 + 4.009490280D+03-3.636963480D+02 1.624818170D+01-1.479828391D-01 1.641290941D-03 +-5.891743050D-06 7.618564510D-09 0.000000000D+00 1.320993275D+05-3.778664740D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30500.512 + 3.718690950D+05-6.733272320D+03 4.651844140D+01-4.408448070D-02 6.617421920D-05 +-4.456306830D-08 1.149412748D-11 0.000000000D+00 1.619029332D+05-2.272447139D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30500.512 + 3.225085560D+06-1.489546027D+04 4.327916050D+01-2.944034356D-03 5.695662260D-07 +-5.901055430D-11 2.528544511D-15 0.000000000D+00 2.168481274D+05-2.319040401D+02 +C10H4CL4_M 2,3,6,7-Tetrachloronaphthalene HF298=50.2 kJ NIST94 + 3 T04/07 C 10.00H 4.00CL 4.00 0.00 0.00 0 265.9495600 50208.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33457.278 +-4.653688780D+02 8.599290700D+01-6.352030790D-01 1.266380059D-01-3.623920710D-04 + 1.122491086D-06-1.520786863D-09 0.000000000D+00 1.801604799D+03 2.934662198D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33457.278 +-1.966977834D+05 3.698966990D+03-2.487050011D+01 1.801406721D-01-2.144317576D-04 + 1.321349087D-07-3.319897260D-11 0.000000000D+00-1.463885851D+04 1.617510575D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33457.278 + 2.461281403D+06-1.918097131D+04 6.294851430D+01-3.554285410D-03 6.663045320D-07 +-6.701844810D-11 2.794481184D-15 0.000000000D+00 1.048073740D+05-3.545193580D+02 +C10H6_M 1,3 diethynylbenzene HF298=-131.96+/-2. kcal REF=Elke Goos G3B3 + 3 T10/15 C 10.00H 6.00 0.00 0.00 0.00 0 126.1546400 552120.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25106.284 + 1.485614072D+04-1.041656138D+03 3.062139006D+01-3.062197467D-01 2.198471311D-03 +-6.482458000D-06 7.501499060D-09 0.000000000D+00 6.674155490D+04-9.701845600D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25106.284 + 3.134756417D+04 3.434189390D+02-9.033170590D+00 1.216697430D-01-1.476770916D-04 + 9.607714600D-08-2.559051769D-11 0.000000000D+00 6.296528250D+04 6.702865510D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25106.284 + 5.250958930D+06-2.523536820D+04 5.900919070D+01-3.779534020D-03 6.295146530D-07 +-5.593757060D-11 2.050996122D-15 0.000000000D+00 2.090383947D+05-3.490181140D+02 +C10H7_M phenyl-buta-1-ene-3-yne-4-yl C6H5-CH=CH-CC* HF298=164.32 kcal THERGAS + 3 T04/06 C 10.00H 7.00 0.00 0.00 0.00 0 127.1625800 687514.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26011.175 + 1.273470714D+03-1.166145413D+02 6.461913040D+00 2.968499716D-02-2.066897490D-05 + 2.820350887D-07-3.689380880D-10 0.000000000D+00 7.991851450D+04 2.073107342D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26011.175 +-3.103374924D+05 6.290220620D+03-4.373681940D+01 2.079309704D-01-2.519195788D-04 + 1.611298831D-07-4.212442600D-11 0.000000000D+00 5.153395500D+04 2.653484678D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26011.175 + 5.837048850D+06-2.909759446D+04 6.496592870D+01-5.294805840D-03 9.334690600D-07 +-8.752556620D-11 3.391674340D-15 0.000000000D+00 2.476362871D+05-3.878512020D+02 +C10H7_M C6H4*-CH=CH-CCH 1-phenyl-2-buta-1-ene-3-yne HF298=150.72 kcal THERGAS + 3 T04/06 C 10.00H 7.00 0.00 0.00 0.00 0 127.1625800 630612.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25719.463 + 4.783539390D+03-3.777912080D+02 1.449202310D+01-9.655534660D-02 8.366019580D-04 +-2.281575045D-06 2.527528204D-09 0.000000000D+00 7.392240670D+04-2.861085486D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25719.463 +-1.317562272D+05 3.386298580D+03-2.836186168D+01 1.746481645D-01-2.149808128D-04 + 1.400674020D-07-3.722239740D-11 0.000000000D+00 5.844278000D+04 1.769154692D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25719.463 + 5.938414120D+06-2.872178352D+04 6.448136520D+01-5.108131820D-03 8.953817480D-07 +-8.341717760D-11 3.208416620D-15 0.000000000D+00 2.389764974D+05-3.842670810D+02 +C10H7_M C6H4(CH=CH*)CCH 4-ethenyl-Phenyl-1-Vinyl radical Colomina JCT 14,1982 + 3 T05/12 C 10.00H 7.00 0.00 0.00 0.00 0 127.1625800 617140.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25550.903 + 1.181469857D+04-7.521149300D+02 2.053328245D+01-1.503157945D-01 1.086934759D-03 +-2.753539917D-06 2.735266217D-09 0.000000000D+00 7.366326410D+04-5.665368920D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25550.903 +-9.943214680D+04 2.822189123D+03-2.583185534D+01 1.731141285D-01-2.165872236D-04 + 1.423141478D-07-3.795199940D-11 0.000000000D+00 5.946886470D+04 1.602559251D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25550.903 + 5.123280390D+06-2.568514810D+04 6.134079200D+01-3.462119540D-03 4.996151180D-07 +-3.758864450D-11 1.123669216D-15 0.000000000D+00 2.183637931D+05-3.618122440D+02 +C10H8_M AZULENE HF298=308.00 kcal Roth Bohm et al Angew. Chem 95,(1983),1011 + 3 T 6/13 C 10.00H 8.00 0.00 0.00 0.00 0 128.1705200 308000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21100.934 + 5.561494180D+02-1.404038222D+01 3.163710810D+00 2.458467132D-02-1.284814664D-06 + 4.585135470D-07-8.190784670D-10 0.000000000D+00 3.458622080D+04 1.413563939D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21100.934 +-3.421950080D+05 7.281536440D+03-5.656794140D+01 2.484410551D-01-3.027854547D-04 + 1.937160510D-07-5.053106330D-11 0.000000000D+00 2.548120066D+03 3.244638280D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21100.934 + 5.874009750D+06-3.108743889D+04 6.868149610D+01-5.059680770D-03 8.829356930D-07 +-8.253114870D-11 3.197678250D-15 0.000000000D+00 2.124287436D+05-4.223570050D+02 +C10H8_M 2-phenyl-3-yn-but-1-ene CH2=C(Ph)CCH HF298=90.28 kcal RMG 2013 + 3 T12/13 C 10.00H 8.00 0.00 0.00 0.00 0 128.1705200 377731.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25334.021 + 1.758862216D+03-1.476069001D+02 8.360738100D+00-3.371762680D-02 5.054389860D-04 +-1.400608347D-06 1.626666953D-09 0.000000000D+00 4.283190260D+04-4.806585000D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25334.021 +-1.775515854D+05 4.181139420D+03-3.406899880D+01 1.918968705D-01-2.348697258D-04 + 1.525961634D-07-4.047091140D-11 0.000000000D+00 2.443350757D+04 2.056102291D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25334.021 + 6.889271680D+06-3.231768600D+04 6.917674750D+01-5.528300720D-03 9.504365980D-07 +-8.674720540D-11 3.263859080D-15 0.000000000D+00 2.305612959D+05-4.202606840D+02 +C10H8_M Penta-Fulvalene C5H4=C5H4 HF298=89.489+/-2. kcal REF=Burcat G3B3 + 3 T 7/14 C 10.00H 8.00 0.00 0.00 0.00 0 128.1705200 374421.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22806.321 + 5.873786120D+03-3.867771760D+02 1.201022741D+01-3.823060380D-02 1.690325706D-04 + 4.498853690D-07-1.230247082D-09 0.000000000D+00 4.357636730D+04-2.489860200D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22806.321 +-2.714092042D+05 6.707871720D+03-5.573413600D+01 2.565358868D-01-3.243733880D-04 + 2.134775798D-07-5.687444250D-11 0.000000000D+00 1.358901027D+04 3.171156350D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22806.321 + 5.663631180D+06-2.962345219D+04 6.708447850D+01-4.293993970D-03 6.945664390D-07 +-5.933387910D-11 2.066314942D-15 0.000000000D+00 2.117412130D+05-4.093933540D+02 +C10H8O_M NAPHTOL IR spectrum + Gaussian 94 HF NIST 97 + 3 T 7/98 C 10.00H 8.00O 1.00 0.00 0.00 0 144.1699200 -30794.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24318.233 +-4.271804770D+02 9.192652290D+01-1.301937813D-02 5.140168880D-02 3.947047070D-05 + 9.569798230D-08-4.021274000D-10 0.000000000D+00-6.859066070D+03 2.759052285D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24318.233 +-8.650664240D+04 2.316292927D+03-2.205531480D+01 1.542466620D-01-1.625016124D-04 + 9.249922040D-08-2.217194182D-11 0.000000000D+00-1.620774833D+04 1.377504331D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24318.233 + 5.113458320D+06-3.041141944D+04 7.258331480D+01-6.108939460D-03 1.188788511D-06 +-1.237227210D-10 5.319661710D-15 0.000000000D+00 1.647632321D+05-4.422773900D+02 +C10H9+_M protonated azulene cation HF298=889. kJ REF=Eraslan et al C&F 74,(1988) + 2 T01/12 C 10.00H 9.00E -1.00 0.00 0.00 0 129.1779114 889000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21951.330 + 2.792475208D+05 4.884123350D+02-2.547517095D+01 1.726617932D-01-1.959565136D-04 + 1.183002136D-07-2.937197437D-11 0.000000000D+00 1.065078313D+05 1.472724101D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21951.330 + 7.293145140D+06-3.610382070D+04 7.500701990D+01-6.315416680D-03 1.153844196D-06 +-1.133952506D-10 4.631220420D-15 0.000000000D+00 3.133229626D+05-4.673701760D+02 +C10H9_M 1-methyl-1-indenyl Radical Lifshitz Dubnikova JPC A 108,(2004),3430 + 3 A03/05 C 10.00H 9.00 0.00 0.00 0.00 0 129.1784600 262336.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23429.478 + 4.865786910D+03-2.283496143D+02 6.123975930D+00 2.244682532D-02-4.396319300D-05 + 7.661337900D-07-1.446371103D-09 0.000000000D+00 2.959706797D+04 9.485593710D-02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23429.478 +-3.743473950D+05 7.583026550D+03-5.637249010D+01 2.509752048D-01-3.053497851D-04 + 1.958211844D-07-5.124398670D-11 0.000000000D+00-4.921554490D+03 3.260225220D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23429.478 + 6.641093230D+06-3.357560080D+04 7.261703630D+01-5.525914740D-03 9.698239510D-07 +-9.118544110D-11 3.554144170D-15 0.000000000D+00 2.222906930D+05-4.468229140D+02 +C10H9_M 7-Methyl-1-Indenyl HF298=62.64 kcal Burcat MOPAC 2000 PM3 + 3 T 1/14 C 10.00H 9.00 0.00 0.00 0.00 0 129.1784600 262085.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23292.082 + 6.617967690D+03-3.448767930D+02 8.783120240D+00 9.685820530D-03-1.043814485D-04 + 1.279929775D-06-2.385686532D-09 0.000000000D+00 2.996475083D+04-1.144449311D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23292.082 +-3.913430800D+05 8.005490390D+03-5.918354310D+01 2.563388729D-01-3.106002482D-04 + 1.983880124D-07-5.173076520D-11 0.000000000D+00-6.774517920D+03 3.421860770D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23292.082 + 6.744683430D+06-3.401558940D+04 7.275569370D+01-5.538048470D-03 9.666083910D-07 +-9.037399590D-11 3.502410880D-15 0.000000000D+00 2.250491926D+05-4.483515610D+02 +C10H9_M phenyl-buta-1,3-diene-4-yl C6H5-CH=CH-CH=CH* HF298=106.24 kcal Thergas + 3 T05/06 C 10.00H 9.00 0.00 0.00 0.00 0 129.1784600 444508.160 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26458.040 +-2.330527664D+03 1.037891170D+02 2.133993044D+00 6.184881000D-02-1.336104632D-04 + 5.143911070D-07-4.953894550D-10 0.000000000D+00 4.988806630D+04 2.255926390D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26458.040 +-3.513242390D+05 7.273250940D+03-5.288261320D+01 2.440774404D-01-3.014873894D-04 + 1.961429438D-07-5.196683920D-11 0.000000000D+00 1.806235434D+04 3.131226971D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26458.040 + 6.575683940D+06-3.260975150D+04 7.135597320D+01-5.326378740D-03 8.867382890D-07 +-7.979681290D-11 3.000554167D-15 0.000000000D+00 2.388250478D+05-4.308746770D+02 +C10H9_M 1-methylene-indene Radical Lifshitz Dubnikova JPC A 108,(2004),3430 + 3 A03/05 C 10.00H 9.00 0.00 0.00 0.00 0 129.1784600 337648.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22770.594 + 4.890992770D+03-3.023988623D+02 1.040338146D+01-5.978337070D-02 5.522461220D-04 +-1.221937193D-06 1.188391358D-09 0.000000000D+00 3.889142180D+04-1.470393768D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22770.594 +-3.230094300D+05 7.127764320D+03-5.728279870D+01 2.623541654D-01-3.275886660D-04 + 2.145055661D-07-5.709799240D-11 0.000000000D+00 6.830402720D+03 3.268078570D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22770.594 + 6.860121190D+06-3.500968970D+04 7.572448150D+01-7.096539420D-03 1.346802325D-06 +-1.357900116D-10 5.643521400D-15 0.000000000D+00 2.394012816D+05-4.682655930D+02 +C10H10_M 1,1'-bicyclo-2,4-pentadiene HF298=69.7 kcal NIST 94 + 3 A05/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 291624.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24164.381 +-1.654390909D+03 1.118769311D+02 6.274964770D-01 9.974267540D-02-6.340976910D-04 + 2.656463384D-06-3.468737800D-09 0.000000000D+00 3.180857550D+04 2.496058688D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24164.381 +-4.563676710D+05 1.012283050D+04-7.792781160D+01 3.226342040D-01-4.107897600D-04 + 2.720035146D-07-7.284516100D-11 0.000000000D+00-1.211201004D+04 4.414981300D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24164.381 + 6.628256430D+06-3.428327680D+04 7.476044700D+01-5.138422990D-03 8.454446750D-07 +-7.362218230D-11 2.622965182D-15 0.000000000D+00 2.291551837D+05-4.596633320D+02 +C10H10_M 2,2'-bicyclo-2,4-pentadiene HF298=69.56 kcal Melius P81BZ + 3 A05/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 291055.776 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25158.649 +-4.062848550D+03 2.077755786D+02 1.518739496D-02 6.831405650D-02-1.209092200D-04 + 2.520008933D-07 2.804795540D-10 0.000000000D+00 3.123815930D+04 2.941801529D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25158.649 +-3.930492080D+05 8.571682430D+03-6.537016720D+01 2.851481825D-01-3.554058180D-04 + 2.335555006D-07-6.259470520D-11 0.000000000D+00-5.626357850D+03 3.743171040D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25158.649 + 6.905914560D+06-3.643513260D+04 7.906148410D+01-7.239042990D-03 1.346166106D-06 +-1.332081413D-10 5.444921520D-15 0.000000000D+00 2.413154508D+05-4.884812990D+02 +C10H10_M 1-methyl-indene Lifshitz Dubnikova JPC A 108,(2004),3430 HF298=44.2 kc + 3 A03/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 184932.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23112.953 +-1.762719063D+02 1.117241507D+02-2.220629951D+00 1.120805330D-01-5.415210230D-04 + 2.130139113D-06-2.885833445D-09 0.000000000D+00 1.921629424D+04 3.388771620D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23112.953 +-4.538223630D+05 8.982633390D+03-6.570635320D+01 2.775221666D-01-3.373660510D-04 + 2.165488908D-07-5.675499890D-11 0.000000000D+00-2.062455491D+04 3.757390460D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23112.953 + 7.439743420D+06-3.707391630D+04 7.755961630D+01-6.134659690D-03 1.079459995D-06 +-1.017547304D-10 3.976269030D-15 0.000000000D+00 2.339745247D+05-4.835557690D+02 +C10H10_M 2-methyl-indene Lifshitz Dubnikova JPC A 108,(2004),3430 HF298=41.5 kc + 3 A03/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 173636.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23700.742 + 1.003688111D+03 1.718212211D+01 5.047925370D-01 7.486384360D-02-2.308957539D-04 + 9.146137620D-07-1.130975767D-09 0.000000000D+00 1.808033552D+04 2.313589380D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23700.742 +-4.732341770D+05 9.064807680D+03-6.426474980D+01 2.702028660D-01-3.243457540D-04 + 2.063656754D-07-5.376239420D-11 0.000000000D+00-2.271735983D+04 3.698746110D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23700.742 + 7.528527480D+06-3.744765400D+04 7.805523970D+01-6.386713430D-03 1.143166096D-06 +-1.097172061D-10 4.368142520D-15 0.000000000D+00 2.349250937D+05-4.865200690D+02 +C10H10_M 3-methyl-indene Lifshitz Dubnikova JPC A 108,(2004),3430 HF298=41.4 kc + 3 A03/05 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 173217.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23693.604 + 4.121674680D+03-1.511103108D+02 3.495474250D+00 5.731265920D-02-2.397825419D-04 + 1.277863205D-06-1.946336503D-09 0.000000000D+00 1.862383934D+04 9.575702530D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23693.604 +-4.539804490D+05 8.819608700D+03-6.318994310D+01 2.678982127D-01-3.217018550D-04 + 2.047739215D-07-5.336682720D-11 0.000000000D+00-2.154447805D+04 3.636491850D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23693.604 + 7.541562560D+06-3.745623590D+04 7.802914550D+01-6.368773430D-03 1.138168422D-06 +-1.090654728D-10 4.335388010D-15 0.000000000D+00 2.349608522D+05-4.863372800D+02 +C10H10_M 7-Methyl Indene HF298=31.30 kcal REF=Green RMG + 3 T12/13 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 130959.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23686.147 + 4.067008660D+03-1.482619190D+02 3.433201170D+00 5.813840710D-02-2.448995563D-04 + 1.305722666D-06-2.027828350D-09 0.000000000D+00 1.353230368D+04 9.821761610D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23686.147 +-4.525355340D+05 8.651460460D+03-6.113125840D+01 2.590929704D-01-3.067482168D-04 + 1.931313001D-07-4.990589710D-11 0.000000000D+00-2.599725102D+04 3.534176410D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23686.147 + 7.741159840D+06-3.803768210D+04 7.836368400D+01-6.483752880D-03 1.161615449D-06 +-1.116549344D-10 4.453784950D-15 0.000000000D+00 2.336990925D+05-4.892130410D+02 +C10H10_M o-Ethyl-Ethynyl Benzene HF298=62.08+/-4. kcal Green RMG 2013 + 3 T12/13 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 259742.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27150.790 + 7.524924290D+03-5.021321890D+02 1.513428196D+01-7.100872950D-02 5.715948250D-04 +-1.180873031D-06 8.983803810D-10 0.000000000D+00 2.962867159D+04-3.484029660D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27150.790 +-2.814631133D+05 5.696224470D+03-4.092608420D+01 2.076952325D-01-2.441446686D-04 + 1.546273670D-07-4.032715050D-11 0.000000000D+00 2.682047095D+03 2.469528939D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27150.790 + 8.769582000D+06-3.951928340D+04 7.884926910D+01-6.842709590D-03 1.188344934D-06 +-1.099530433D-10 4.207781460D-15 0.000000000D+00 2.604047604D+05-4.877482180D+02 +C10H10_M p-Ethyl-Ethynyl-Benzene HF298=60.94+/-4. kcal Green RMG 2013 + 3 T12/13 C 10.00H 10.00 0.00 0.00 0.00 0 130.1864000 254972.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26708.726 + 4.336608340D+02-4.461915260D+01 6.386353960D+00-1.586429286D-02 4.919961880D-04 +-1.578974402D-06 1.979233571D-09 0.000000000D+00 2.756996026D+04 5.272677410D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26708.726 +-3.508942540D+05 6.456159120D+03-4.368691110D+01 2.094826536D-01-2.409545043D-04 + 1.497127155D-07-3.844578410D-11 0.000000000D+00-1.729959841D+03 2.644758837D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26708.726 + 8.858965380D+06-4.014246900D+04 7.949763060D+01-7.149743550D-03 1.263605335D-06 +-1.192136608D-10 4.659520860D-15 0.000000000D+00 2.635319998D+05-4.925917750D+02 +C10H12O3_M Coniferyl alcohol HF298=-87.9 kcal REF=NIST94 estim + 3 T10/12 C 10.00H 12.00O 3.00 0.00 0.00 0 180.2004800 -367773.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34520.807 +-7.842079130D+03 5.362310340D+02-1.040506932D+01 2.323247500D-01-9.169591420D-04 + 2.464952695D-06-2.593372406D-09 0.000000000D+00-5.008976970D+04 7.313400990D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34520.807 +-6.533109470D+05 1.120835568D+04-6.987154600D+01 2.985282584D-01-3.424011570D-04 + 2.092444864D-07-5.261006400D-11 0.000000000D+00-1.000846723D+05 4.137655940D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34520.807 + 9.561715580D+06-4.556512790D+04 9.548632880D+01-7.161895670D-03 1.233704429D-06 +-1.140831391D-10 4.380220160D-15 0.000000000D+00 2.170666872D+05-5.896468070D+02 +C10H14_M 3,3'-bicyclopentene C5H7-C5H7 HF298=Thergas Vib,Moment=B3LYP/6-31G(d) + 3 T05/06 C 10.00H 14.00 0.00 0.00 0.00 0 134.2181600 108784.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26508.586 +-5.351145110D+03 2.666578269D+02-6.798492400D-01 8.679209980D-02-2.456023952D-04 + 5.652155410D-07 7.928641310D-11 0.000000000D+00 8.935897110D+03 3.299721490D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26508.586 +-7.991383110D+05 1.513410913D+04-1.034829938D+02 3.841555010D-01-4.649460460D-04 + 2.981728353D-07-7.822944760D-11 0.000000000D+00-5.849033880D+04 5.877851310D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26508.586 + 1.012855589D+07-4.935793920D+04 9.642512200D+01-8.596988330D-03 1.549705440D-06 +-1.496244686D-10 5.988115240D-15 0.000000000D+00 2.978357156D+05-6.127728380D+02 +C10H15_M JP-10 RADICAL AM1 unscaled calc apex position + 3 S 4/01 C 10.00H 15.00 0.00 0.00 0.00 0 135.2261000 105650.184 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21970.002 +-3.332408930D+03 2.986120501D+02-6.337313420D+00 1.561535636D-01-8.186248850D-04 + 2.731731555D-06-2.968971731D-09 0.000000000D+00 9.184951160D+03 5.188220230D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21970.002 +-1.104811531D+06 2.034385152D+04-1.388103590D+02 4.798872480D-01-5.865175610D-04 + 3.767602990D-07-9.861766970D-11 0.000000000D+00-8.236921640D+04 7.759670470D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21970.002 + 1.083397728D+07-5.331905390D+04 1.018129921D+02-8.788665370D-03 1.540686696D-06 +-1.445586275D-10 5.618818920D-15 0.000000000D+00 3.206116430D+05-6.582677680D+02 +C10H15_M JP-10 RADICAL AM1 unscaled calc Tertiary rad. side position + 3 S 4/01 C 10.00H 15.00 0.00 0.00 0.00 0 135.2261000 96319.864 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21224.621 +-6.879164980D+02 1.241446582D+02-2.027091799D+00 1.082761304D-01-5.943875370D-04 + 2.218412324D-06-2.507974232D-09 0.000000000D+00 8.723448110D+03 3.421507720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21224.621 +-1.103770024D+06 2.040448949D+04-1.396167445D+02 4.793142930D-01-5.827874750D-04 + 3.729624160D-07-9.738330370D-11 0.000000000D+00-8.359352970D+04 7.803392510D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21224.621 + 1.086373123D+07-5.393049090D+04 1.025035975D+02-9.120480680D-03 1.621955531D-06 +-1.545086670D-10 6.101331200D-15 0.000000000D+00 3.229570760D+05-6.642650340D+02 +C10H15_M c5h8*-c5h7 1-cyclopentene-2-Cyclopentane-1'-yl HF298=41.+/-30. kcal + 3 T12/10 C 10.00H 15.00 0.00 0.00 0.00 0 135.2261000 171544.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28267.638 +-3.223251880D+03 2.481877109D+02-4.092395770D+00 1.788386455D-01-1.016288939D-03 + 3.524798290D-06-4.178220190D-09 0.000000000D+00 1.646773001D+04 4.355867930D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28267.638 +-7.525063870D+05 1.453130660D+04-1.005193490D+02 3.840935530D-01-4.686874110D-04 + 3.038029068D-07-8.049669240D-11 0.000000000D+00-4.820901690D+04 5.714560550D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28267.638 + 1.110432974D+07-5.240352600D+04 1.007258027D+02-8.893083450D-03 1.583274124D-06 +-1.509546798D-10 5.965141510D-15 0.000000000D+00 3.243964680D+05-6.406590350D+02 +C10H15O3PS2_M Fenthion HF298=-164.62 kcal REF=Glaude JPC A 119(42),2015,10527 + 3 T 9/16 C 10.00H 15.00O 3.00P 1.00S 2.00 0 278.3300610 -688770.080 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51104.132 + 4.684652080D+03-1.709845760D+02-2.901674304D+00 3.597602080D-01-2.093604714D-03 + 7.036092640D-06-8.996811260D-09 0.000000000D+00-8.817885930D+04 2.650709940D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51104.132 +-1.084274049D+06 1.845675767D+04-1.105751442D+02 4.564333440D-01-5.508795890D-04 + 3.434498520D-07-8.666361790D-11 0.000000000D+00-1.747252378D+05 6.406159010D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51104.132 + 7.935801810D+06-4.199410250D+04 1.072867714D+02-4.615087850D-03 5.562826310D-07 +-3.296705180D-11 6.300410070D-16 0.000000000D+00 1.492627850D+05-6.421030120D+02 +C10H16,exo_M Exo-tetrahydrocyclopentadiene. HF298=-76.6+/-8. kJ Zehe & Jaffe JOC + 3 T10/10 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 -76600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22767.419 +-4.664277680D+03 3.597226390D+02-7.369653750D+00 1.711071294D-01-9.391923700D-04 + 3.252249350D-06-3.707274370D-09 0.000000000D+00-1.305642859D+04 5.564092350D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22767.419 +-9.538507080D+05 1.822934437D+04-1.285555400D+02 4.602404670D-01-5.622709820D-04 + 3.629063740D-07-9.561242810D-11 0.000000000D+00-9.410731030D+04 7.161006420D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22767.419 + 1.167790555D+07-5.672354020D+04 1.071031764D+02-9.632546830D-03 1.715543607D-06 +-1.636217696D-10 6.467752890D-15 0.000000000D+00 3.192066320D+05-6.954107480D+02 +C10H16_M endo Endo-tetrahydrocyclopentadiene. HF298=63.4+/-8 kJ Zehe & Jaffe + 3 T10/10 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 -63400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22377.687 +-4.703469320D+03 3.804451550D+02-7.958973300D+00 1.691035275D-01-9.066090710D-04 + 3.167364200D-06-3.632891940D-09 0.000000000D+00-1.147612261D+04 5.825886760D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22377.687 +-9.093531200D+05 1.763672833D+04-1.266782757D+02 4.599800710D-01-5.661021820D-04 + 3.675649130D-07-9.730579430D-11 0.000000000D+00-8.951668230D+04 7.033111550D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22377.687 + 1.143958920D+07-5.603036100D+04 1.067733705D+02-9.541128020D-03 1.700468460D-06 +-1.622462802D-10 6.414234260D-15 0.000000000D+00 3.162172364D+05-6.929407630D+02 +C10H16_M Adamantane(g) HF298=-135.6+/-8 kJ M. Zehe & R.Jaffe JOC 75,(2010),4387 + 3 T10/10 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 -135600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20336.019 +-7.763745350D+03 4.236646360D+02-3.317667100D+00 2.541900269D-02 3.478302350D-04 +-1.524065803D-06 2.821421991D-09 0.000000000D+00-2.024537801D+04 4.349066060D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20336.019 +-9.387804710D+05 1.746025097D+04-1.228524786D+02 4.362650430D-01-5.201746100D-04 + 3.296443440D-07-8.570142800D-11 0.000000000D+00-9.771641000D+04 6.817797620D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20336.019 + 1.187521621D+07-5.820091110D+04 1.087046326D+02-1.040299642D-02 1.905947468D-06 +-1.871676944D-10 7.620206590D-15 0.000000000D+00 3.208125030D+05-7.128699230D+02 +C10H16_M +Limonene HF298=3.09+/-1.02 kJ Steele et al JCEngData 47,(2002),667 + 3 T 1/15 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 3090.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30432.826 +-7.088511540D+02 1.902670170D+02-6.470854240D+00 2.096000549D-01-9.949779580D-04 + 3.114646299D-06-3.711185180D-09 0.000000000D+00-3.729742020D+03 4.952184800D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30432.826 +-7.727701490D+05 1.326578019D+04-8.324920040D+01 3.243575720D-01-3.700409770D-04 + 2.282261770D-07-5.825327270D-11 0.000000000D+00-6.455346640D+04 4.828303970D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30432.826 + 1.281876079D+07-5.760949600D+04 1.072627095D+02-1.073714744D-02 1.987153474D-06 +-1.967384715D-10 8.067395010D-15 0.000000000D+00 3.371066620D+05-6.866024740D+02 +C10H16_M Alfa Terpinene HF298=1.3+/-3.5 kcal REF=Catoire Comput Theoret Chem 2015 + 3 T 2/16 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 5439.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31730.315 +-8.766890920D+03 6.852423180D+02-1.826209149D+01 3.574425300D-01-1.797625566D-03 + 5.006757860D-06-5.259728630D-09 0.000000000D+00-5.256566400D+03 9.703263240D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31730.315 +-8.665114650D+05 1.472513253D+04-8.938102980D+01 3.359751650D-01-3.857613030D-04 + 2.399108036D-07-6.174083370D-11 0.000000000D+00-7.147085220D+04 5.200095670D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31730.315 + 1.340513442D+07-5.902565610D+04 1.075962453D+02-1.092980027D-02 2.003935884D-06 +-1.964093283D-10 7.972958430D-15 0.000000000D+00 3.471503630D+05-6.896553290D+02 +C10H16_M Gama Terpinene HF298=2.8 kcal REF=Catoire Comput Theoret Chem (2015),27 + 3 T 2/16 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 11715.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31736.680 +-1.087039771D+04 8.055175740D+02-2.066875779D+01 3.771042720D-01-1.858428047D-03 + 5.015162970D-06-5.064615840D-09 0.000000000D+00-4.916868220D+03 1.068517302D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31736.680 +-8.557124380D+05 1.453555574D+04-8.809487970D+01 3.320735340D-01-3.802307780D-04 + 2.363170030D-07-6.086166270D-11 0.000000000D+00-6.985190020D+04 5.123706780D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31736.680 + 1.337797367D+07-5.914307260D+04 1.078898389D+02-1.109521010D-02 2.047168132D-06 +-2.018814771D-10 8.243466380D-15 0.000000000D+00 3.484651310D+05-6.923536590D+02 +C10H16_M Terpinolene HF298=4.8 kcal Catoire HF298=-4.72 RMG -4.73 kcal NIST 94 + 3 T 5/16 C 10.00H 16.00 0.00 0.00 0.00 0 136.2340400 20083.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30926.865 +-1.564160892D+03 2.595378738D+02-8.632570770D+00 2.240093593D-01-9.517418860D-04 + 2.668664156D-06-2.908148223D-09 0.000000000D+00-1.952798548D+03 5.712940320D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30926.865 +-6.507699040D+05 1.091925506D+04-6.699704200D+01 2.780395222D-01-3.076235150D-04 + 1.872073767D-07-4.757591730D-11 0.000000000D+00-5.199324390D+04 3.933309980D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30926.865 + 1.339158300D+07-5.877191310D+04 1.074268225D+02-1.046580360D-02 1.919432745D-06 +-1.889275172D-10 7.715957120D-15 0.000000000D+00 3.474388090D+05-6.899129860D+02 +C10H18_M Bicyclopentyl C5H9-C5H9 HF298=-127.8 kJ REF=Webbook + NIST 94 + 3 T 8/09 C 10.00H 18.00 0.00 0.00 0.00 0 138.2499200 -127800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29001.297 +-1.421099552D+03 2.176027100D+01 5.559024440D+00 5.625851960D-02-2.828923127D-04 + 1.173831093D-06-9.216761800D-10 0.000000000D+00-1.901660466D+04 7.160911790D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29001.297 +-1.129042104D+06 2.142483534D+04-1.458920488D+02 5.128258360D-01-6.295837150D-04 + 4.087184650D-07-1.083531515D-10 0.000000000D+00-1.157176229D+05 8.198522120D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29001.297 + 1.253424616D+07-6.140028080D+04 1.163831898D+02-1.141581718D-02 2.109615044D-06 +-2.082816404D-10 8.507891060D-15 0.000000000D+00 3.399217980D+05-7.502609350D+02 +C10H18_M 1-Decyne HF298=41.9+/-3.4 kJ Rogers & Dagdagan JACS 101,1979,671 + 3 T 4/15 C 10.00H 18.00 0.00 0.00 0.00 0 138.2499200 41900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36430.750 +-7.682523680D+02 2.710591206D+01 2.306829123D+00 1.587645793D-01-8.636160830D-04 + 3.028267920D-06-3.775482980D-09 0.000000000D+00 5.530739070D+02 1.948641984D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36430.750 +-7.970942080D+05 1.406716287D+04-8.610780870D+01 3.349727500D-01-3.821611420D-04 + 2.383560058D-07-6.175456880D-11 0.000000000D+00-6.406406300D+04 5.092649820D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36430.750 + 1.542538609D+07-6.653738650D+04 1.185815150D+02-1.309223172D-02 2.428302201D-06 +-2.401004158D-10 9.820245860D-15 0.000000000D+00 3.973977530D+05-7.573108860D+02 +C10H20_M 1-Decene HF298=-123.9 kJ NIST 94 HF298=-124.1 kJ REF=TRC 1952 + 3 T 8/14 C 10.00H 20.00 0.00 0.00 0.00 0 140.2658000 -123900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37537.155 +-1.961516915D+03 1.296440204D+02-1.922853473D+00 2.287259400D-01-1.256419778D-03 + 3.934639740D-06-4.478381180D-09 0.000000000D+00-1.981586620D+04 3.464216320D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37537.155 +-1.109242652D+06 1.878007256D+04-1.106059939D+02 3.923162460D-01-4.398001980D-04 + 2.689110279D-07-6.837405250D-11 0.000000000D+00-1.066969405D+05 6.488518830D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37537.155 + 1.719693622D+07-7.378720940D+04 1.282760455D+02-1.381917092D-02 2.479976189D-06 +-2.382207629D-10 9.502723340D-15 0.000000000D+00 4.214109140D+05-8.270851210D+02 +C10H20_M 2-Decene HF298=-136.2 kJ NIST 94 + 3 T 8/14 C 10.00H 20.00 0.00 0.00 0.00 0 140.2658000 -136200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37645.149 + 2.718603515D+02 9.180008770D+01-4.126927710D+00 2.992427723D-01-1.894944356D-03 + 6.288666960D-06-7.692510600D-09 0.000000000D+00-2.105921272D+04 4.054302460D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37645.149 +-1.151671415D+06 1.953448756D+04-1.142201251D+02 3.970143030D-01-4.430581400D-04 + 2.699341594D-07-6.847963280D-11 0.000000000D+00-1.117213904D+05 6.710741820D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37645.149 + 1.752057933D+07-7.515110420D+04 1.295052642D+02-1.475955597D-02 2.713469912D-06 +-2.660758702D-10 1.080342696D-14 0.000000000D+00 4.284387320D+05-8.360384390D+02 +C10H20_M 3-Decene HF298=-135.5 kJ NIST 94 + 3 T 8/14 C 10.00H 20.00 0.00 0.00 0.00 0 140.2658000 -135500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37047.646 +-6.107786990D+03 4.679745360D+02-1.134887281D+01 3.520049370D-01-2.094058364D-03 + 6.668286610D-06-7.959272890D-09 0.000000000D+00-2.219436304D+04 7.301794590D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37047.646 +-1.115371395D+06 1.894910830D+04-1.116468859D+02 3.916426640D-01-4.368675490D-04 + 2.660201668D-07-6.746792010D-11 0.000000000D+00-1.087560894D+05 6.558131510D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37047.646 + 1.696306274D+07-7.369247760D+04 1.283703055D+02-1.459973852D-02 2.735157890D-06 +-2.734029109D-10 1.130545472D-14 0.000000000D+00 4.189150700D+05-8.274334730D+02 +C10H20_M CycloDecane HF298=-154.4+/-1.7 kJ Pedly Rylance 1977 + 3 T11/11 C 10.00H 20.00 0.00 0.00 0.00 0 140.2658000 -154400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30321.400 +-7.028572410D+03 5.264360660D+02-1.263960202D+01 2.715644988D-01-1.347536202D-03 + 3.982387040D-06-4.278317220D-09 0.000000000D+00-2.384642336D+04 7.269494930D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30321.400 +-1.146527710D+06 1.980874990D+04-1.250141980D+02 4.373532940D-01-4.980942700D-04 + 3.067551993D-07-7.823993870D-11 0.000000000D+00-1.136123247D+05 7.082341090D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30321.400 + 1.614262861D+07-7.278059200D+04 1.289465197D+02-1.306166625D-02 2.402842288D-06 +-2.371304481D-10 9.706999530D-15 0.000000000D+00 4.087738920D+05-8.470743740D+02 +C10H20O2_M cis-n-Decanoic Acid Burcat B3LYP/6-31G(d,p) HF298=-141.9 kcal Osmont + 3 T 7/09 C 10.00H 20.00O 2.00 0.00 0.00 0 172.2646000 -593709.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39875.715 + 8.521022560D+02-5.802063460D+01 3.292520040D-01 2.348546892D-01-1.426142899D-03 + 4.985341060D-06-6.221786290D-09 0.000000000D+00-7.594533240D+04 2.259850382D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39875.715 +-1.090603530D+06 1.920233171D+04-1.193524708D+02 4.431229630D-01-5.132150640D-04 + 3.193197690D-07-8.194000310D-11 0.000000000D+00-1.646401066D+05 6.894433940D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39875.715 + 1.597091396D+07-7.158944050D+04 1.327552278D+02-1.326517475D-02 2.397443109D-06 +-2.312885567D-10 9.241020710D-15 0.000000000D+00 3.473022050D+05-8.497043130D+02 +C10H21-1_M n-decyl-1 radical HF298=-43.8 kJ REF=NIST 94 estim + 2 T 3/16 C 10.00H 21.00 0.00 0.00 0.00 0 141.2737400 -43800.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47224.000 +-2.446511192D+06 3.870081390D+04-2.244388224D+02 7.343625100D-01-9.513525800D-04 + 6.462970480D-07-1.781502906D-10 0.000000000D+00-1.924868060D+05 1.280987861D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47224.000 + 4.967213800D+06-4.242462600D+04 1.028852858D+02-2.324821445D-03-2.284301377D-07 + 1.056135920D-10-8.068108730D-15 0.000000000D+00 2.252191930D+05-6.255187070D+02 +C10H21_M n-Decyl-2 HF298=-58.1 kJ REF=NIST 94 + 3 T 4/16 C 10.00H 21.00 0.00 0.00 0.00 0 141.2737400 -58100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39289.807 + 1.451721356D+03 2.153209835D+00-2.013649586D+00 2.589491060D-01-1.495761916D-03 + 4.872664710D-06-5.850475550D-09 0.000000000D+00-1.157848548D+04 3.233992220D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39289.807 +-1.043437195D+06 1.777228908D+04-1.053098692D+02 3.884384470D-01-4.402956260D-04 + 2.730490112D-07-7.036995100D-11 0.000000000D+00-9.422994970D+04 6.183720500D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 39289.807 + 1.756877331D+07-7.486960350D+04 1.308021333D+02-1.337732575D-02 2.325682953D-06 +-2.172530785D-10 8.456716720D-15 0.000000000D+00 4.358261150D+05-8.419683980D+02 +C10H22_M N-DECANE D.W.Scott buletin 666 Bartlesville 1974 + 2 T 5/99 C 10.00H 22.00 0.00 0.00 0.00 0 142.2816800 -249533.760 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46902.640 +-1.183018848D+06 2.127103844D+04-1.313401133D+02 4.822989070D-01-5.786556750D-04 + 3.671450740D-07-9.557529820D-11 0.000000000D+00-1.330191669D+05 7.575089670D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46902.640 + 9.077387930D+06-4.826984880D+04 1.080580594D+02-6.266355700D-03 1.547275132D-06 +-1.954174423D-10 9.814021840D-15 0.000000000D+00 2.418142466D+05-6.635913680D+02 +C10H22_M 2,2,3,3,4-PentaMethyl Pentane HF298=-58.42+/-0.6 kcal REF=Tanjin He + 3 T 4/16 C 10.00H 22.00 0.00 0.00 0.00 0 142.2816800 -244596.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37684.509 +-1.349392677D+04 8.793654520D+02-1.906827117D+01 2.653731518D-01-2.993479458D-04 +-1.655829848D-06 4.613977120D-09 0.000000000D+00-3.680853050D+04 1.053435763D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37684.509 +-1.023915192D+06 1.525149147D+04-8.158176480D+01 3.138496726D-01-3.266616450D-04 + 1.901235607D-07-4.664055400D-11 0.000000000D+00-1.068428187D+05 4.835829440D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37684.509 + 1.943811088D+07-7.952011820D+04 1.349028320D+02-1.376341731D-02 2.492041187D-06 +-2.423941257D-10 9.791361240D-15 0.000000000D+00 4.441437670D+05-8.815512900D+02 +C10H22O_M n-Decanol HF298=-395.+/-10. kJ NIST Webbook + 3 T12/14 C 10.00H 22.00O 1.00 0.00 0.00 0 158.2810800 395000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40280.962 + 2.014895376D+02 1.226605704D+02-6.411026940D+00 3.486924690D-01-2.226472441D-03 + 7.472137450D-06-9.257308120D-09 0.000000000D+00 4.245801160D+04 4.834663820D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40280.962 +-1.288567133D+06 2.198750597D+04-1.308375984D+02 4.556538020D-01-5.138442710D-04 + 3.146912377D-07-7.997291080D-11 0.000000000D+00-5.937801340D+04 7.605834810D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40280.962 + 1.876254379D+07-8.104657930D+04 1.410907994D+02-1.483218681D-02 2.659372606D-06 +-2.548817672D-10 1.013043420D-14 0.000000000D+00 5.262939810D+05-9.136194280D+02 +C10H22O4_M TriPropyleneGlycolMethylEster TPGME HF298=-194.1+/-3 kcal REF=NIST 94 + 3 T 9/15 C 10.00H 22.00O 4.00 0.00 0.00 0 206.2792800 -812114.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47874.476 +-1.373913164D+03 3.104929705D+02-1.507527812D+01 4.239851520D-01-1.942954122D-03 + 4.928684280D-06-4.803890940D-09 0.000000000D+00-1.041248065D+05 7.974518200D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47874.476 +-1.370966855D+06 2.140269299D+04-1.167206571D+02 4.291208550D-01-4.671199480D-04 + 2.770585924D-07-6.845318860D-11 0.000000000D+00-2.048775546D+05 6.866020830D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47874.476 + 1.834483036D+07-8.006291490D+04 1.471995974D+02-1.383085335D-02 2.502045877D-06 +-2.453605202D-10 1.003491379D-14 0.000000000D+00 3.723861100D+05-9.446426010D+02 +C11_M linear SINGLETE HF0=424.268 kcal Elke Goos G3B3 + Vibs + 3 EG8/09 C 11.00 0.00 0.00 0.00 0.00 0 132.1177000 1792066.171 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28517.359 +-1.162313955D+03 8.618707530D+01 8.572869040D-01 1.157862908D-01-4.619798890D-04 + 1.374235265D-06-1.760223735D-09 0.000000000D+00 2.118295124D+05 2.016574181D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28517.359 + 1.710846108D+05-2.839114535D+03 2.242507443D+01 6.698081660D-03 9.063395780D-06 +-1.259426314D-08 4.210053550D-12 0.000000000D+00 2.252438227D+05-9.119144820D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28517.359 + 1.405439940D+06-1.108955372D+04 3.919184580D+01-2.934746780D-03 6.287197810D-07 +-7.062038690D-11 3.227533580D-15 0.000000000D+00 2.720418489D+05-2.039181380D+02 +C11H_M linear radical HF298=1530+/-45. kJ REF=Dorofeeva & Gurvich Thermochim 92 + 3 T11/07 C 11.00H 1.00 0.00 0.00 0.00 0 133.1256400 1530000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32321.418 + 3.056820174D+03-2.951040268D+02 1.447436891D+01-1.154463988D-01 1.485630115D-03 +-5.604052660D-06 7.479138040D-09 0.000000000D+00 1.809728025D+05-2.877772851D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32321.418 + 3.001634614D+05-5.766996230D+03 4.310414710D+01-3.662206230D-02 6.069773190D-05 +-4.380410540D-08 1.192328450D-11 0.000000000D+00 2.062013369D+05-2.032196707D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32321.418 + 2.399505754D+06-1.282954700D+04 4.263947120D+01-2.910099001D-03 5.944060060D-07 +-6.444102680D-11 2.867285953D-15 0.000000000D+00 2.521793550D+05-2.212827669D+02 +HC11N_M Undecanepentaynenitrile HC10-CN HF298=1270+/-100. kJ Dorofeeva Gurvich + 3 T11/07 H 1.00C 11.00N 1.00 0.00 0.00 0 147.1323800 1270000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36314.298 +-5.651705880D+03 2.564621353D+02 1.876289944D+00 2.410514309D-02 9.289109040D-04 +-4.743815580D-06 7.319085520D-09 0.000000000D+00 1.473913821D+05 2.436095016D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36314.298 + 2.886736600D+05-6.024898460D+03 4.868524350D+01-4.901213730D-02 8.039442270D-05 +-5.764567120D-08 1.563010106D-11 0.000000000D+00 1.750998695D+05-2.293567625D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36314.298 + 2.991202880D+06-1.489642116D+04 4.700951390D+01-3.416136220D-03 7.003167440D-07 +-7.613710590D-11 3.395151100D-15 0.000000000D+00 2.332600951D+05-2.463336067D+02 +C11H8_M 1-Ethynyl-1H-Indene HF298=99.37 kcal Green RMG 2013 + 3 T12/13 C 11.00H 8.00 0.00 0.00 0.00 0 140.1812200 415764.080 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24856.480 + 3.335931780D+03-2.536939661D+02 1.082113559D+01-6.512921070D-02 6.394897640D-04 +-1.548672319D-06 1.571984521D-09 0.000000000D+00 4.781076640D+04-1.530575803D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24856.480 +-2.261272642D+05 5.383171690D+03-4.517372110D+01 2.312753235D-01-2.859123204D-04 + 1.858469400D-07-4.918375150D-11 0.000000000D+00 2.394611382D+04 2.619390194D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24856.480 + 6.090631690D+06-3.154514183D+04 7.164640950D+01-4.954504460D-03 8.464996970D-07 +-7.729933090D-11 2.919523020D-15 0.000000000D+00 2.277068611D+05-4.362672920D+02 +C11H8_M 7-Ethynyl-1H-Indene HF298=93.28 kcal RMG 2013 + 3 T12/13 C 11.00H 8.00 0.00 0.00 0.00 0 140.1812200 390283.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24980.619 + 7.473257870D+03-5.059702450D+02 1.602940354D+01-1.225480562D-01 1.000324457D-03 +-2.664519359D-06 2.894977131D-09 0.000000000D+00 4.559064460D+04-3.765414700D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24980.619 +-2.235183450D+05 5.089940230D+03-4.190098470D+01 2.196922152D-01-2.674152437D-04 + 1.718957489D-07-4.512360730D-11 0.000000000D+00 2.196228874D+04 2.448905988D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24980.619 + 6.206293510D+06-3.189294880D+04 7.202888650D+01-5.140803060D-03 8.930174570D-07 +-8.310076360D-11 3.205450440D-15 0.000000000D+00 2.268807484D+05-4.391535860D+02 +C11H9_M Naphthalene-1-yl-3-Methyl 1-C10H6*-3-CH3 HF298=87.8 kcal REF=NIST 94 + 3 T11/13 C 11.00H 9.00 0.00 0.00 0.00 0 141.1891600 367355.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23743.732 + 5.782045320D+03-3.621922290D+02 1.234370472D+01-1.006861467D-01 9.336736720D-04 +-2.555060400D-06 2.829672340D-09 0.000000000D+00 4.253681640D+04-2.130524298D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23743.732 +-3.126418771D+05 6.506557950D+03-5.160469460D+01 2.469041306D-01-2.991533290D-04 + 1.908408695D-07-4.966459660D-11 0.000000000D+00 1.276320844D+04 2.968449395D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23743.732 + 6.765523970D+06-3.442337900D+04 7.581219290D+01-5.505285750D-03 9.520251560D-07 +-8.816476170D-11 3.383308290D-15 0.000000000D+00 2.391267274D+05-4.671278360D+02 +C11H9_M 1-Methyl-3-Naphthyl Radical HF298=87.8 kcal NIST 94 + 3 T 1/14 C 11.00H 9.00 0.00 0.00 0.00 0 141.1891600 367355.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24313.291 + 3.803199710D+03-1.560022462D+02 4.793968410D+00 1.901922070D-02 1.190876862D-04 + 3.066187115D-08-3.953378450D-10 0.000000000D+00 4.188011380D+04 6.886772770D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24313.291 +-3.710797540D+05 7.252273000D+03-5.347009070D+01 2.450261850D-01-2.903167185D-04 + 1.821579940D-07-4.685592990D-11 0.000000000D+00 8.895821990D+03 3.103869011D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24313.291 + 6.882249950D+06-3.525745210D+04 7.682671280D+01-6.005913480D-03 1.076445191D-06 +-1.035430902D-10 4.134091010D-15 0.000000000D+00 2.440774924D+05-4.741802450D+02 +C11H10_M Phenyl-1-cyclopentadiene C6H5-1-C5H5 HF298=56.9 kcal REF=NIST 94 + 3 T10/13 C 11.00H 10.00 0.00 0.00 0.00 0 142.1971000 238069.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25111.754 +-4.087760950D+03 2.147661861D+02-3.648523580D-01 8.688738830D-02-3.850947380D-04 + 1.565427711D-06-1.879904978D-09 0.000000000D+00 2.485201458D+04 3.090892814D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25111.754 +-4.887910320D+05 1.033567488D+04-7.780322850D+01 3.227677000D-01-4.025480710D-04 + 2.625409628D-07-6.954284060D-11 0.000000000D+00-1.997338533D+04 4.416709980D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25111.754 + 7.558869650D+06-3.825019950D+04 8.146984300D+01-6.547345220D-03 1.129843675D-06 +-1.035140197D-10 3.908611230D-15 0.000000000D+00 2.462705211D+05-5.054728870D+02 +C11H11_M 1,2-DiHydro-1-Methyl-2-yl-Naphthalene Radical HF298=49.946 kcal PM3 + 3 T 1/14 C 11.00H 11.00 0.00 0.00 0.00 0 143.2050400 208974.064 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25404.131 + 2.243460868D+03-7.197215020D+01 2.973759366D+00 4.211334910D-02 3.462157160D-06 + 3.235103410D-07-6.030584250D-10 0.000000000D+00 2.240858217D+04 1.448116917D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25404.131 +-4.788034520D+05 9.271252060D+03-6.751960190D+01 2.916351609D-01-3.508331550D-04 + 2.233915257D-07-5.817487190D-11 0.000000000D+00-1.944182099D+04 3.859109780D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25404.131 + 8.306455560D+06-4.104297270D+04 8.576292970D+01-6.832568980D-03 1.207585784D-06 +-1.144193357D-10 4.496822090D-15 0.000000000D+00 2.597468221D+05-5.364443350D+02 +C11H11_M 1,7-Dimethyl-1-Indenyl HF298=51.22 kcal Burcat MOPAC 2000 PM3 + 3 T 1/14 C 11.00H 11.00 0.00 0.00 0.00 0 143.2050400 214304.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27112.067 + 3.405598970D+02 1.913004932D+02-7.611551130D+00 2.119700238D-01-1.159374211D-03 + 4.244530650D-06-5.880966730D-09 0.000000000D+00 2.213462495D+04 5.354844170D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27112.067 +-4.039989040D+05 7.691417890D+03-5.494675740D+01 2.558079589D-01-3.025195796D-04 + 1.908958278D-07-4.945911270D-11 0.000000000D+00-1.207150031D+04 3.193641410D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27112.067 + 8.575386730D+06-4.111272720D+04 8.539733810D+01-6.910606510D-03 1.228969376D-06 +-1.172459795D-10 4.641683800D-15 0.000000000D+00 2.616611648D+05-5.322636010D+02 +C11H12_M 1-Methyl-1,2-DiHydroNaphthalene HF298=24.97+/-4 kcal Green RMG 2013 + 3 T12/13 C 11.00H 12.00 0.00 0.00 0.00 0 144.2129800 104474.480 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25486.038 +-8.052645520D+02 1.143322627D+02-1.119136517D+00 8.030441950D-02-1.472503811D-04 + 5.218648730D-07-5.355520880D-10 0.000000000D+00 9.203211850D+03 3.121191494D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25486.038 +-5.521240130D+05 1.033865133D+04-7.289309940D+01 3.024907559D-01-3.569113900D-04 + 2.244111180D-07-5.796497870D-11 0.000000000D+00-3.716649140D+04 4.160813880D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25486.038 + 9.325618520D+06-4.535529650D+04 9.146442280D+01-7.786305180D-03 1.400177908D-06 +-1.350936557D-10 5.409081340D-15 0.000000000D+00 2.733177078D+05-5.785378130D+02 +C11H12_M 1,1-DiMethylIndene HF298=25.60+/-4. kcal Green RMG 2013 + 3 T12/13 C 11.00H 12.00 0.00 0.00 0.00 0 144.2129800 107110.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26625.245 +-8.643098950D+03 7.400237490D+02-1.946591318D+01 3.208685250D-01-1.673186571D-03 + 5.422215450D-06-6.832587230D-09 0.000000000D+00 7.449109910D+03 1.034758334D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26625.245 +-4.417481440D+05 8.502423470D+03-6.181894890D+01 2.788592601D-01-3.329913170D-04 + 2.121169572D-07-5.540345530D-11 0.000000000D+00-2.845683450D+04 3.540545140D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26625.245 + 9.381458530D+06-4.438692940D+04 8.998809200D+01-7.333215440D-03 1.290789441D-06 +-1.217896408D-10 4.765882570D-15 0.000000000D+00 2.685529494D+05-5.666235080D+02 +C11H12_M 1,7-DiMethylIndene HF298=23.83 kcal Green RMG 2013 + 3 T12/13 C 11.00H 12.00 0.00 0.00 0.00 0 144.2129800 99579.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27115.219 +-7.452268460D+02 2.490567320D+02-8.775459610D+00 2.245869250D-01-1.225273450D-03 + 4.357290320D-06-5.837701670D-09 0.000000000D+00 8.133887980D+03 5.781812490D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27115.219 +-4.808241220D+05 9.100482520D+03-6.425285930D+01 2.820051762D-01-3.338942930D-04 + 2.111461072D-07-5.483897550D-11 0.000000000D+00-3.230571120D+04 3.694431440D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27115.219 + 9.395712320D+06-4.467261080D+04 9.037447530D+01-7.530510100D-03 1.340702096D-06 +-1.280276307D-10 5.072748040D-15 0.000000000D+00 2.692674290D+05-5.688875800D+02 +C11H20O2_M Methyl-9-Decenoate HF298=-448.32 kJ REF=RMG Greene 2013 + 3 T 3/16 C 11.00H 20.00O 2.00 0.00 0.00 0 184.2753000 -448320.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44940.370 + 6.562421710D+03-4.520268360D+02 1.195088157D+01 1.230854194D-01-6.865398740D-04 + 2.497148058D-06-2.992905411D-09 0.000000000D+00-5.782461070D+04-2.229826134D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44940.370 +-1.167698121D+06 2.001453970D+04-1.185395951D+02 4.372309850D-01-4.978386740D-04 + 3.062916258D-07-7.800046940D-11 0.000000000D+00-1.521325088D+05 6.948094580D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44940.370 + 1.613813322D+07-7.222511790D+04 1.344841551D+02-1.238064578D-02 2.172962135D-06 +-2.070229021D-10 8.249939750D-15 0.000000000D+00 3.684767420D+05-8.543335810D+02 +C11H22O2_M cis-n-Undecanoic Acid Burcat B3LYP/6-31G(d) HF298=-146.5 kcal Osmont + 3 T 7/09 C 11.00H 22.00O 2.00 0.00 0.00 0 186.2911800 -612956.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43602.779 +-2.405787838D+03 1.707471975D+02-5.311039990D+00 3.267963400D-01-2.015764857D-03 + 6.933062300D-06-8.708879620D-09 0.000000000D+00-7.945620680D+04 4.583234170D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43602.779 +-1.209480302D+06 2.130812308D+04-1.323995330D+02 4.890268610D-01-5.659757600D-04 + 3.519488810D-07-9.030733000D-11 0.000000000D+00-1.770962644D+05 7.624462800D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43602.779 + 1.699123416D+07-7.745110310D+04 1.449566778D+02-1.454269239D-02 2.693367893D-06 +-2.666521090D-10 1.092977691D-14 0.000000000D+00 3.781714370D+05-9.290608160D+02 +C11H22O2_M MethylDecanoate HF298=-584.1+/-12.5 kJ REF=Catoire? + 3 T 9/15 C 11.00H 22.00O 2.00 0.00 0.00 0 186.2911800 -584100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45898.941 + 1.020780354D+04-5.820635470D+02 1.006126800D+01 1.728662914D-01-1.004220493D-03 + 3.582230150D-06-4.496325990D-09 0.000000000D+00-7.369016220D+04-2.076076303D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45898.941 +-1.151274473D+06 1.940590580D+04-1.135561084D+02 4.275971110D-01-4.789181130D-04 + 2.923447194D-07-7.419417240D-11 0.000000000D+00-1.661391884D+05 6.651766110D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45898.941 + 1.789332164D+07-7.866759560D+04 1.437274722D+02-1.361267753D-02 2.409855051D-06 +-2.316176573D-10 9.309887840D-15 0.000000000D+00 3.915552000D+05-9.211062250D+02 +C11H24_M N-UNDECANE TRC 10/1975 + 2 T 5/99 C 11.00H 24.00 0.00 0.00 0.00 0 156.3082600 -270286.400 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51463.200 +-1.414609949D+06 2.508860204D+04-1.545373088D+02 5.602534050D-01-6.831134610D-04 + 4.398324080D-07-1.161148169D-10 0.000000000D+00-1.538024784D+05 8.866980310D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51463.200 + 1.584298461D+07-6.551034980D+04 1.290624474D+02-1.200300106D-02 2.951101989D-06 +-3.670844840D-10 1.811980374D-14 0.000000000D+00 3.499540490D+05-8.073857820D+02 +C11N_M Cyano Undecyl Radical HF298=1500+/-150. kJ REF=Dorofeeva & Gurvich + 3 T11/07 C 11.00N 1.00 0.00 0.00 0.00 0 146.1244400 1500000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36477.014 +-1.930060203D+04 1.214190944D+03-2.419287842D+01 3.585488780D-01-1.113384773D-03 + 1.180610006D-06 5.621965020D-10 0.000000000D+00 1.719684333D+05 1.285287964D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36477.014 + 1.720473059D+05-4.331292970D+03 4.197344050D+01-4.047823410D-02 6.925939250D-05 +-5.001656570D-08 1.349112343D-11 0.000000000D+00 1.944278351D+05-1.877232388D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36477.014 + 2.645606190D+06-1.331893117D+04 4.345275310D+01-3.338204140D-03 7.031460240D-07 +-7.798919560D-11 3.530361830D-15 0.000000000D+00 2.520014282D+05-2.218290274D+02 +C12_M linear singlet Sigma+g HF0=453.+/-3 kcal Burcat linear estimation + 3 T 8/09 C 12.00 0.00 0.00 0.00 0.00 0 144.1284000 1913745.218 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31035.217 +-7.648820900D+02 5.469020630D+01 2.013882278D+00 1.066139326D-01-3.442092410D-04 + 9.467445400D-07-1.215733255D-09 0.000000000D+00 2.262559487D+05 1.636788308D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31035.217 + 1.856391602D+05-3.187397660D+03 2.533079050D+01 4.773473670D-03 1.497861254D-05 +-1.837780785D-08 6.133289230D-12 0.000000000D+00 2.410890221D+05-1.057836378D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31035.217 + 1.380980739D+06-1.170027171D+04 4.270666150D+01-3.158719184D-03 6.813656200D-07 +-7.694933780D-11 3.531974460D-15 0.000000000D+00 2.890959255D+05-2.232141362D+02 +C12_M linear Triplet HF0=465.+/-3 kcal Burcat linear estimation + 3 T 8/09 C 12.00 0.00 0.00 0.00 0.00 0 144.1284000 1964115.860 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31197.859 +-4.397389940D+02 2.681349375D+01 2.977293558D+00 9.129731740D-02-2.313072741D-04 + 5.904976830D-07-7.983085940D-10 0.000000000D+00 2.323778944D+05 1.389627899D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31197.859 + 2.114013009D+05-3.644684370D+03 2.811378149D+01-1.890206705D-03 2.338975611D-05 +-2.385508005D-08 7.579594940D-12 0.000000000D+00 2.492412855D+05-1.201348049D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31197.859 + 1.377011228D+06-1.157340856D+04 4.263126530D+01-3.134184285D-03 6.768827050D-07 +-7.651869880D-11 3.515074470D-15 0.000000000D+00 2.944226203D+05-2.211957024D+02 +O-C12D9_M Biphenyl -D-9 Radical HF298=386.5 REF=Burcat Zeleznik McBride NASA 1985 + 3 T 1/10 C 12.00D 9.00 0.00 0.00 0.00 0 162.2553180 386500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30527.192 + 1.885583457D+03-1.403178094D+02 8.266930330D+00-3.717274470D-02 6.016891130D-04 +-1.229115386D-06 7.396934440D-10 0.000000000D+00 4.324767660D+04-2.240385962D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30527.192 + 2.524196685D+05-2.527146267D+03 1.701111764D+00 1.240678074D-01-1.285827254D-04 + 7.224797890D-08-1.751598452D-11 0.000000000D+00 5.671018200D+04 2.934846148D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30527.192 + 2.153620819D+06-2.466682897D+04 7.766082020D+01-6.810649910D-03 1.463329294D-06 +-1.643289855D-10 7.498956360D-15 0.000000000D+00 1.722761088D+05-4.573533180D+02 +C12D10_M Biphenyl -D-10 HF298=138.41 kJ REF=Burcat Zeleznik McBride 1984 + 3 T12/09 C 12.00D 10.00 0.00 0.00 0.00 0 164.2694200 138410.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30868.439 + 1.926317242D+03-1.376133611D+02 8.026530330D+00-3.094076920D-02 5.305892620D-04 +-8.775180500D-07 2.253182184D-10 0.000000000D+00 1.336579115D+04-3.484080460D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30868.439 + 2.874610623D+05-2.797638531D+03 1.028317503D+00 1.324873699D-01-1.392057613D-04 + 7.976005400D-08-1.973282039D-11 0.000000000D+00 2.843709430D+04 2.119282031D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30868.439 + 2.397505954D+06-2.652960706D+04 8.178184730D+01-7.198710450D-03 1.540616646D-06 +-1.725266137D-10 7.856651120D-15 0.000000000D+00 1.526908308D+05-4.873613700D+02 +C12H_M linear HF298=1670 kJ REF=Dorofeeva & Gurvich Thermochim. Acta (1992),53 + 3 T11/07 C 12.00H 1.00 0.00 0.00 0.00 0 145.1363400 1670000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34985.177 + 2.357860457D+03-2.603106181D+02 1.424983167D+01-1.129224301D-01 1.571693340D-03 +-6.042318380D-06 8.144492480D-09 0.000000000D+00 1.973605827D+05-2.656247764D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34985.177 + 3.542359440D+05-6.792816620D+03 5.037439200D+01-5.040907980D-02 8.087876300D-05 +-5.767734990D-08 1.561896721D-11 0.000000000D+00 2.273579811D+05-2.416197888D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34985.177 + 2.751957728D+06-1.443169279D+04 4.674419120D+01-3.330546470D-03 6.844299150D-07 +-7.455755330D-11 3.330076780D-15 0.000000000D+00 2.780679979D+05-2.452616534D+02 +C12H2_M linear HF298=1340.+/-100 kJ REF=Dorofeeva & Gurvich Thermochim Acta 1991 + 3 T11/07 C 12.00H 2.00 0.00 0.00 0.00 0 146.1442800 1340000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35888.543 + 4.272345300D+03-3.914271410D+02 1.780789250D+01-1.573879274D-01 1.839378166D-03 +-6.679547680D-06 8.672467970D-09 0.000000000D+00 1.579837553D+05-4.204211750D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35888.543 + 4.261189470D+05-7.813394680D+03 5.457466340D+01-5.221542500D-02 7.977928720D-05 +-5.461869500D-08 1.429580103D-11 0.000000000D+00 1.925565387D+05-2.687266248D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35888.543 + 3.547422280D+06-1.695579996D+04 5.071015710D+01-3.491526440D-03 6.872369260D-07 +-7.227037350D-11 3.136362330D-15 0.000000000D+00 2.539198409D+05-2.734001634D+02 +C12H4CL4O2_1368_MTetrachlorodibenzodioxin Janoshck Comb. Flame 145,(2006),282 + 3 T 6/06 C 12.00H 4.00O 2.00CL 4.00 0.00 0 321.9697600 -174100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41454.227 + 7.217446560D+03-4.180666530D+02 1.160032259D+01 1.367297295D-02 4.118791130D-04 +-1.152100890D-06 1.085155155D-09 0.000000000D+00-2.447578375D+04-1.915652581D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41454.227 +-2.175301386D+05 4.083422130D+03-2.778614218D+01 2.162794367D-01-2.552257090D-04 + 1.552004135D-07-3.846973250D-11 0.000000000D+00-4.429673650D+04 1.790076804D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41454.227 + 2.237665533D+06-2.145739380D+04 7.652444430D+01-4.159197900D-03 7.969849500D-07 +-8.182094880D-11 3.476180860D-15 0.000000000D+00 8.628191500D+04-4.312878120D+02 + +C12H4CL4O2_1379 Tetrachlorodibenzodioxin Janoshck Comb. Flame 145,(2006),282 + 3 T 6/06 C 12.00H 4.00O 2.00CL 4.00 0.00 0 321.9697600 -174130.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41451.905 + 7.300152330D+03-4.180127940D+02 1.150188000D+01 1.577025015D-02 3.939271820D-04 +-1.084273303D-06 9.900040940D-10 0.000000000D+00-2.447428649D+04-1.888372540D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41451.905 +-2.171031930D+05 4.081745920D+03-2.780857835D+01 2.163913663D-01-2.554191544D-04 + 1.553529946D-07-3.851574530D-11 0.000000000D+00-4.428621860D+04 1.790577518D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41451.905 + 2.234399294D+06-2.145178265D+04 7.652376780D+01-4.159667750D-03 7.971807730D-07 +-8.184965970D-11 3.477691390D-15 0.000000000D+00 8.623724290D+04-4.313276650D+02 +C12H4CL4O2_2378_MTetra-Chloro-Dibenzo Dioxin Dorofeeva JPC 107 (2003), 2848 + 3 T 8/03 C 12.00H 4.00O 2.00CL 4.00 0.00 0 321.9697600 -136100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41226.470 + 5.018192140D+03-2.604811129D+02 7.642708890D+00 5.697596850D-02 1.462718227D-04 +-2.872262591D-07-5.590492780D-11 0.000000000D+00-2.038531439D+04-3.554091920D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41226.470 +-2.008414735D+05 3.820725250D+03-2.662470206D+01 2.140791652D-01-2.530147130D-04 + 1.540785037D-07-3.824570080D-11 0.000000000D+00-3.843960900D+04 1.712195276D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41226.470 + 2.214482640D+06-2.140256552D+04 7.653007450D+01-4.171810000D-03 8.011489410D-07 +-8.239975140D-11 3.506187720D-15 0.000000000D+00 9.046784320D+04-4.321963430D+02 +C12H4CL5O2_M pentachlorospiro[1,3-benzodioxole-2,1'-cyclohexa[2,5]diene]-4'yl + 3 T 6/06 C 12.00H 4.00O 2.00CL 5.00 0.00 0 357.4224600 -95550.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46005.712 + 3.665328360D+03-1.192485517D+02 2.836630067D+00 1.545512428D-01-4.527437480D-04 + 1.482876077D-06-2.036456377D-09 0.000000000D+00-1.649086135D+04 1.708458312D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46005.712 +-2.062338501D+05 4.178924730D+03-2.911125169D+01 2.368515050D-01-2.913771378D-04 + 1.837022282D-07-4.697590560D-11 0.000000000D+00-3.560784040D+04 1.882030133D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 46005.712 + 1.808510054D+06-2.014369981D+04 7.849151670D+01-3.723197290D-03 6.958265170D-07 +-6.972243360D-11 2.895051297D-15 0.000000000D+00 8.629579710D+04-4.343549940D+02 +C12H4CL5O2_24_M 2,4-dichloro-6-(2,4,6-dichlorophenoxy)-phenol RADICAL G3MP2B3 calc + 3 T 6/06 C 12.00H 4.00O 2.00CL 5.00 0.00 0 357.4224600 -125900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47611.999 + 3.448425050D+03-1.564005258D+02 5.810900920D+00 1.165968491D-01-1.546471428D-04 + 3.486381270D-07-4.368086020D-10 0.000000000D+00-2.026780314D+04 8.462993530D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47611.999 +-1.468707378D+05 3.049842730D+03-2.011424648D+01 2.099393201D-01-2.588755184D-04 + 1.637457755D-07-4.200246190D-11 0.000000000D+00-3.436228150D+04 1.437260761D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47611.999 + 1.948949361D+06-1.936188604D+04 7.592352330D+01-3.500507340D-03 6.473433440D-07 +-6.422405390D-11 2.642322343D-15 0.000000000D+00 7.927427860D+04-4.132627000D+02 +C12H4CL6O2_M trichlorophenyl-1-quinol-3,5 hexadiene,2,4,6 trichloro2,2ether + 3 T 6/06 C 12.00H 4.00O 2.00CL 6.00 0.00 0 392.8751600 -201950.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51629.546 + 3.272690850D+03-1.491329442D+02 5.526885340D+00 1.367010066D-01-1.927725448D-04 + 2.826314113D-07-1.554103226D-10 0.000000000D+00-2.992361641D+04 8.885812220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51629.546 +-7.043446730D+04 1.807040061D+03-1.199449492D+01 1.999510315D-01-2.494058651D-04 + 1.596500450D-07-4.142722830D-11 0.000000000D+00-3.822438220D+04 9.934418960D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51629.546 + 1.981075004D+06-1.953896813D+04 7.899232530D+01-3.509257430D-03 6.461039040D-07 +-6.379706570D-11 2.611995017D-15 0.000000000D+00 7.031528840D+04-4.281759600D+02 +C12H5CL5O2_M 2,4-dichloro-6-(2,4,6-trichlorophenoxy)-phenol G3MP2B3 calc Janoshck + 3 T 6/06 C 12.00H 5.00O 2.00CL 5.00 0.00 0 358.4304000 -265590.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47050.646 + 1.412348543D+03 1.669751390D+01-1.563120707D-01 1.685640957D-01-3.449498550D-04 + 7.300027380D-07-7.550507480D-10 0.000000000D+00-3.751333330D+04 3.059295915D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47050.646 +-1.077546680D+05 2.343709275D+03-1.743463366D+01 2.110476898D-01-2.644871411D-04 + 1.699765185D-07-4.416288550D-11 0.000000000D+00-4.781847630D+04 1.235125366D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47050.646 + 2.708160777D+06-2.138120944D+04 7.860610490D+01-3.259495700D-03 5.496468320D-07 +-4.955202060D-11 1.847326648D-15 0.000000000D+00 7.532420090D+04-4.348073780D+02 +C12H6CL2O_M 1,6-DiChloroDibenzoFuran Zhu & Bozzelli JPCRD 32 (2003),1713-1735. + 3 T03/04 C 12.00H 6.00CL 2.00O 1.00 0.00 0 237.0808400 5200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31522.166 + 3.272938200D+03-2.195308573D+02 8.343914690D+00-1.767911848D-04 3.329314840D-04 +-6.511226440D-07 4.059816640D-10 0.000000000D+00-2.438051701D+03-5.220941220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31522.166 +-3.098903226D+05 6.345115490D+03-4.805278320D+01 2.545562532D-01-3.058977547D-04 + 1.909292059D-07-4.858487330D-11 0.000000000D+00-3.120495291D+04 2.822616845D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31522.166 + 3.934546960D+06-2.707726786D+04 7.613681930D+01-4.806967500D-03 8.813460050D-07 +-8.674702740D-11 3.543103100D-15 0.000000000D+00 1.451817420D+05-4.494113120D+02 +C12H6CL2O2_M 1,6-DiChloroDibenzoDioxin Zhu & Bozzelli JPCRD 32 (2003),1713-1735. + 3 T02/04 C 12.00H 6.00CL 2.00O 2.00 0.00 0 253.0802400 -89300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34529.122 + 3.195646640D+03-1.774203395D+02 7.506600510D+00 1.268887651D-02 3.369871740D-04 +-7.322623420D-07 4.792658890D-10 0.000000000D+00-1.427908506D+04-1.100944654D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34529.122 +-2.859118702D+05 5.789930370D+03-4.381531280D+01 2.511933854D-01-3.004251604D-04 + 1.866000114D-07-4.727132510D-11 0.000000000D+00-4.048132840D+04 2.598494097D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34529.122 + 3.932355850D+06-2.747207937D+04 7.942876700D+01-4.925281540D-03 9.080407570D-07 +-8.987706740D-11 3.691279550D-15 0.000000000D+00 1.350910848D+05-4.667801340D+02 +C12H7_M Acenaphtylenyl radical HF298=525.3 kJ REF=Blanquart &Pitsch + 3 T01/08 C 12.00H 7.00 0.00 0.00 0.00 0 151.1839800 525300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22632.622 + 6.093492750D+03-3.708555080D+02 1.213602010D+01-8.783235380D-02 7.188040450D-04 +-1.560798961D-06 1.330484393D-09 0.000000000D+00 6.170844140D+04-2.426117449D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22632.622 +-3.132842880D+05 6.868154890D+03-5.609174290D+01 2.600976243D-01-3.176820390D-04 + 2.020911363D-07-5.233904870D-11 0.000000000D+00 3.059123860D+04 3.164298120D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22632.622 + 4.720515380D+06-2.876440414D+04 7.078276170D+01-4.905868720D-03 8.788791080D-07 +-8.444921680D-11 3.366628970D-15 0.000000000D+00 2.212817185D+05-4.330745840D+02 +C12H8_M Acenaphtylene HF298=259.7+/-4.6 kJ CRC Handbook REF=Blanquart + 3 T01/08 C 12.00H 8.00 0.00 0.00 0.00 0 152.1919200 259700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22725.697 + 6.125427300D+03-3.608414810D+02 1.146031069D+01-7.328051910D-02 5.882021590D-04 +-1.057873359D-06 6.648027850D-10 0.000000000D+00 2.973474020D+04-2.198856790D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22725.697 +-3.504502460D+05 7.662684160D+03-6.214523720D+01 2.793906598D-01-3.413814520D-04 + 2.178382927D-07-5.661786740D-11 0.000000000D+00-4.876861520D+03 3.486015240D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22725.697 + 5.564986070D+06-3.216808640D+04 7.553851460D+01-5.413033090D-03 9.623561910D-07 +-9.173468300D-11 3.627283440D-15 0.000000000D+00 2.099414902D+05-4.672374340D+02 +C12H8_M biphenylene HF298=417.20+/-1.9 kJ Roux Temprado et al JPCRD 37,2008,1855 + 3 T 8/14 C 12.00H 8.00 0.00 0.00 0.00 0 152.1919200 417200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23689.445 + 2.689473185D+03-1.942844682D+02 8.482836220D+00-3.535033040D-02 4.003220650D-04 +-7.263476290D-07 6.118158800D-10 0.000000000D+00 4.795740600D+04-7.693921220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23689.445 +-3.643789950D+05 7.947077120D+03-6.305804900D+01 2.810342967D-01-3.438078130D-04 + 2.198522364D-07-5.727176870D-11 0.000000000D+00 1.261571868D+04 3.568209530D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23689.445 + 5.677125910D+06-3.234960690D+04 7.550288480D+01-5.357082910D-03 9.439241590D-07 +-8.913458690D-11 3.490256780D-15 0.000000000D+00 2.302646568D+05-4.645895140D+02 +C12H8O_M DiBenzoFuran HF298=55.2 kJ Dorofeeva et al JCED 44,(1999),516 + 3 T 5/12 C 12.00H 8.00O 1.00 0.00 0.00 0 168.1913200 55200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25228.633 + 2.850367909D+03-2.067856454D+02 9.086202820D+00-5.252662620D-02 5.973091990D-04 +-1.373664241D-06 1.336717705D-09 0.000000000D+00 4.269412300D+03-8.667666000D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25228.633 +-3.637343670D+05 7.810654180D+03-6.248357260D+01 2.874075946D-01-3.496168250D-04 + 2.224053879D-07-5.776077060D-11 0.000000000D+00-3.055122653D+04 3.532898900D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25228.633 + 5.146125010D+06-3.230024760D+04 7.957543610D+01-6.046476830D-03 1.132808346D-06 +-1.136299555D-10 4.719193110D-15 0.000000000D+00 1.838630654D+05-4.875640610D+02 +C12H8O2_M p-dibenzo-dioxine HF298= Dorofeeva JPC 107 (2003), 2848. + 3 T 8/03 C 12.00H 8.00O 2.00 0.00 0.00 0 184.1907200 -50100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28336.217 +-4.066160210D+02 2.818490566D+01 3.521621740D+00 1.872633784D-02 2.551919316D-04 +-4.695209430D-07 2.952742473D-10 0.000000000D+00-9.531884880D+03 1.438685890D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28336.217 +-3.765034490D+05 7.744986190D+03-6.002703070D+01 2.856349785D-01-3.432350790D-04 + 2.159491388D-07-5.556420130D-11 0.000000000D+00-4.358280260D+04 3.418698110D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28336.217 + 5.215014850D+06-3.301658160D+04 8.313860450D+01-6.283026000D-03 1.187366183D-06 +-1.201183666D-10 5.029310500D-15 0.000000000D+00 1.744690042D+05-5.072116100D+02 +C12H8S_M DiBenzoThiophen HF298=211.3+/-4.5 kJ Dorofeeva et al Struct Chem 22,2011, + 3 T 6/12 C 12.00H 8.00S 1.00 0.00 0.00 0 184.2579200 211300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26449.823 + 4.715815370D+03-3.166348140D+02 1.129615808D+01-6.914914310D-02 7.288040330D-04 +-1.890587099D-06 2.068826379D-09 0.000000000D+00 2.327266528D+04-1.788715727D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26449.823 +-3.688940310D+05 7.693824400D+03-5.996008080D+01 2.802280193D-01-3.409211410D-04 + 2.166141143D-07-5.607752940D-11 0.000000000D+00-1.162792076D+04 3.417830130D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26449.823 + 5.621371540D+06-3.252390420D+04 7.867301540D+01-5.438404010D-03 9.643190720D-07 +-9.170358040D-11 3.618209440D-15 0.000000000D+00 2.053750922D+05-4.801444060D+02 +C12H9_M 1-Ethylene-8-naphthyl Radical 8-C10H7*-CH=CH2 HF298=111.2 kcal NIST 94 + 3 T 1/14 C 12.00H 9.00 0.00 0.00 0.00 0 153.1998600 465260.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26809.734 + 4.605841060D+03-2.845935511D+02 9.970444080D+00-3.454008260D-02 4.677042410D-04 +-1.128578898D-06 1.213807011D-09 0.000000000D+00 5.369169270D+04-1.126463112D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26809.734 +-4.250965080D+05 8.386521320D+03-6.098567140D+01 2.728441796D-01-3.269423730D-04 + 2.063455762D-07-5.324537650D-11 0.000000000D+00 1.531057952D+04 3.540307850D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26809.734 + 6.937261820D+06-3.599949200D+04 8.002138630D+01-5.874328020D-03 9.763961760D-07 +-8.665039720D-11 3.185882130D-15 0.000000000D+00 2.592849398D+05-4.904585720D+02 +p-C12H9CL_M p-ChloroBiphenyl HF298=35.8 kcal REF=NIST 94 + 3 T10/13 C 12.00H 9.00CL 1.00 0.00 0.00 0 188.6525600 149787.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29406.337 +-3.022972386D+03 1.478985745D+02 1.883136607D+00 5.286042950D-02 4.561431760D-05 +-1.235753502D-07 3.802485440D-10 0.000000000D+00 1.392947791D+04 2.332738962D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29406.337 +-5.124931460D+05 1.011927460D+04-7.297962630D+01 3.165643800D-01-3.853468460D-04 + 2.452329124D-07-6.360929420D-11 0.000000000D+00-3.072080079D+04 4.185350570D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29406.337 + 6.404844480D+06-3.592933750D+04 8.439820180D+01-6.472351370D-03 1.176754188D-06 +-1.144110030D-10 4.607151240D-15 0.000000000D+00 2.182024684D+05-5.155285120D+02 +C12H10_M Heptalene HF298=411.4 kJ NIST Polycyclic Aromatic Hydrocarbon + 3 T 8/14 C 12.00H 10.00 0.00 0.00 0.00 0 154.2078000 411400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26655.013 +-4.357643790D+03 2.424822748D+02-1.310271518D+00 7.572721810D-02-1.151661625D-04 + 4.753978250D-07-5.072872750D-10 0.000000000D+00 4.543681570D+04 3.487054130D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26655.013 +-3.951838250D+05 8.102554140D+03-6.121213360D+01 2.777880904D-01-3.310056250D-04 + 2.089497902D-07-5.407127060D-11 0.000000000D+00 1.042982981D+04 3.510985060D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26655.013 + 7.691872570D+06-3.959416290D+04 8.570425830D+01-6.741670590D-03 1.207299638D-06 +-1.160008421D-10 4.625600170D-15 0.000000000D+00 2.740562508D+05-5.328242430D+02 +C12H10N_M Biphenylamin Radical (C6H5)2N* HF298=354.5+/-3.3 kJ Dorofeeva 2012 + 3 T 1/13 C 12.00H 10.00N 1.00 0.00 0.00 0 168.2145400 354500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29036.051 +-3.643246600D+03 2.017835036D+02 8.439700830D-01 6.203603820D-02-2.528072651D-05 + 1.144542258D-07 1.192426074D-10 0.000000000D+00 3.842411340D+04 2.898439888D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29036.051 +-5.481617480D+05 1.090661919D+04-7.918255790D+01 3.354070830D-01-4.116627640D-04 + 2.641537374D-07-6.901455900D-11 0.000000000D+00-9.495690440D+03 4.524375750D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29036.051 + 7.162616200D+06-3.877781140D+04 8.784147480D+01-7.404453710D-03 1.366525991D-06 +-1.344208443D-10 5.465802390D-15 0.000000000D+00 2.603963155D+05-5.400146720D+02 +C12H12_M 1,3-DiMethylNaphthalene C10H6-(CH3)2 HF298=20.02 kcal Green RMG 2013 + 3 T11/13 C 12.00H 12.00 0.00 0.00 0.00 0 156.2236800 83763.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29074.675 + 3.708985180D+03-1.194823080D+02 1.953967478D+00 8.710025990D-02-2.159674956D-04 + 7.997682960D-07-1.052043886D-09 0.000000000D+00 7.130025490D+03 1.571084796D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29074.675 +-6.128253060D+05 1.070862025D+04-6.967378330D+01 2.905230635D-01-3.310749370D-04 + 2.020873558D-07-5.093155820D-11 0.000000000D+00-4.258432130D+04 4.044621970D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29074.675 + 9.760768510D+06-4.692514610D+04 9.504429440D+01-8.207286000D-03 1.493290268D-06 +-1.459033825D-10 5.918341600D-15 0.000000000D+00 2.800710671D+05-5.986939900D+02 +C12H18_M HexaMethylBenzene HF298=-77.4+/-2.5 kJ Colomina et al JCT 21,(1989),275 + 2 T 9/13 C 12.00H 18.00 0.00 0.00 0.00 0 162.2713200 -77400.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-8.447176110D+05 1.276475384D+04-6.676017650D+01 2.842011726D-01-2.983472058D-04 + 1.744140004D-07-4.313958367D-11 0.000000000D+00-7.528637790D+04 4.002043480D+02 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 7.615437960D+06-4.461128160D+04 1.011849355D+02-1.876783152D-03-7.267311820D-08 + 5.297265070D-11-4.365018365D-15 0.000000000D+00 2.401456242D+05-6.287881160D+02 +C12H24_M Cyclododecane HF298=-54.6 kcal REF=NIST 94 + 3 T 3/12 C 12.00H 24.00 0.00 0.00 0.00 0 168.3189600 -228446.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36506.612 +-9.355173630D+03 7.210216460D+02-1.942141904D+01 3.967794430D-01-2.142162824D-03 + 6.689299930D-06-7.838499020D-09 0.000000000D+00-3.407898690D+04 1.014856350D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36506.612 +-1.339471875D+06 2.310369636D+04-1.457098046D+02 5.144915610D-01-5.837669260D-04 + 3.585621580D-07-9.126642080D-11 0.000000000D+00-1.385359000D+05 8.249612290D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36506.612 + 1.946913472D+07-8.748288900D+04 1.551358719D+02-1.565089838D-02 2.875426930D-06 +-2.834453933D-10 1.159129530D-14 0.000000000D+00 4.863116760D+05-1.019772382D+03 +C12H24O2_M Lauric (n-dodecanoic) acid C11H23COOH HF298=-151.3+/-3. kcal Catoire + 3 T 3/11 C 12.00H 24.00O 2.00 0.00 0.00 0 200.3177600 -633039.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47847.743 + 1.038494525D+04-6.502956490D+02 1.327495669D+01 1.603173393D-01-1.134697872D-03 + 4.605685230D-06-6.216410350D-09 0.000000000D+00-7.965287940D+04-3.283848260D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47847.743 +-1.338303835D+06 2.340157700D+04-1.436375140D+02 5.265469980D-01-6.052071390D-04 + 3.746674750D-07-9.584289730D-11 0.000000000D+00-1.898841614D+05 8.269330800D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47847.743 + 1.895646117D+07-8.568410120D+04 1.587180216D+02-1.610455127D-02 2.988777543D-06 +-2.965992838D-10 1.218729484D-14 0.000000000D+00 4.247560410D+05-1.021025418D+03 +C12H25_M n-Dodecanyl-1 radical HF298=-84.93 kJ REF=NIST 94 + 3 T 3/16 C 12.00H 25.00 0.00 0.00 0.00 0 169.3269000 -84930.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45665.756 + 5.353489370D+03-2.503505796D+02 2.554165903D+00 2.636745612D-01-1.600363287D-03 + 5.399171060D-06-6.546910760D-09 0.000000000D+00-1.471705590D+04 1.075519239D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45665.756 +-1.356398068D+06 2.307679236D+04-1.371030989D+02 4.902696370D-01-5.533696590D-04 + 3.405195830D-07-8.704164620D-11 0.000000000D+00-1.229028228D+05 7.949644260D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45665.756 + 2.099232881D+07-9.050832050D+04 1.582466885D+02-1.641351650D-02 2.951316641D-06 +-2.846991609D-10 1.141226294D-14 0.000000000D+00 5.244059900D+05-1.027289548D+03 +C12H26_M N-DODECANE TRC 11/1975 HF298=-69.52 kcal + 2 T 5/99 C 12.00H 26.00 0.00 0.00 0.00 0 170.3348400 -290871.680 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 56023.760 +-1.583387502D+07 2.318455011D+05-1.301084838D+03 3.729278890D+00-5.271624900D-03 + 3.786419430D-06-1.083032706D-09 0.000000000D+00-1.147286089D+06 7.267799460D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 56023.760 +-3.430560260D+06-1.980348190D+04 9.213423780D+01 9.023954470D-03-2.219973580D-06 + 2.770463188D-10-1.372073196D-14 0.000000000D+00 4.381869880D+04-5.248191040D+02 +C13H9_M Phenalene Benzonaphtene Radical HF298=264.3 kJ Janoshck & Rossi 2008 + 3 T06/07 C 13.00H 9.00 0.00 0.00 0.00 0 165.2105600 264300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24774.962 + 8.118028160D+03-5.135550250D+02 1.576635271D+01-1.312503959D-01 1.052485521D-03 +-2.649969997D-06 2.762143751D-09 0.000000000D+00 3.052029706D+04-3.587886830D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24774.962 +-4.148014180D+05 8.657598540D+03-6.845284690D+01 3.051748370D-01-3.702953000D-04 + 2.349351657D-07-6.075444110D-11 0.000000000D+00-9.249861500D+03 3.855171030D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24774.962 + 6.387658290D+06-3.608039670D+04 8.360259440D+01-6.031306200D-03 1.069333837D-06 +-1.016836729D-10 4.011904070D-15 0.000000000D+00 2.329586616D+05-5.175016100D+02 +C13H10_M Fluorene HF298=175.0+/-1.5 kJ REF=Rakus & Verevkin 1994 + 3 T11/07 C 13.00H 10.00 0.00 0.00 0.00 0 166.2185000 175000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25847.496 + 3.535188510D+03-2.209005181D+02 8.351638040D+00-2.386549705D-02 3.516279660D-04 +-5.382418750D-07 3.641981170D-10 0.000000000D+00 1.868551026D+04-6.894820150D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25847.496 +-4.651243670D+05 9.811900290D+03-7.635280920D+01 3.313139530D-01-4.114661140D-04 + 2.667489873D-07-7.025289100D-11 0.000000000D+00-2.523672376D+04 4.284551130D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25847.496 + 7.494447100D+06-3.927168230D+04 8.695326060D+01-6.974402680D-03 1.239964147D-06 +-1.072730610D-10 3.588518890D-15 0.000000000D+00 2.427124090D+05-5.414037660D+02 +C13H10_M Phenalene Benzonaphtene HF298=189.4 kJ Janoshck and Rossi 2008 + 3 T06/07 C 13.00H 10.00 0.00 0.00 0.00 0 166.2185000 189400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25800.052 + 5.991000440D+03-4.174060440D+02 1.456718756D+01-1.183274059D-01 1.027898939D-03 +-2.780769221D-06 3.179283830D-09 0.000000000D+00 2.102380110D+04-3.001495686D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25800.052 +-4.835959730D+05 9.681200730D+03-7.305158680D+01 3.142787811D-01-3.746003320D-04 + 2.351977139D-07-6.045817960D-11 0.000000000D+00-2.331717151D+04 4.133723800D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25800.052 + 7.391147110D+06-4.030122630D+04 8.934453460D+01-7.025611530D-03 1.274149713D-06 +-1.240003182D-10 5.007852690D-15 0.000000000D+00 2.495263177D+05-5.577734140D+02 +C13H10O_M Benzophenone HF298=63.6+/-12.5 kJ Catoire Energy & Fuels 22,2008,4265 + 3 T 6/12 C 13.00H 10.00O 1.00 0.00 0.00 0 182.2179000 63600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31486.249 +-2.183117248D+03 1.097192107D+02 2.411027751D+00 6.493594150D-02-7.006152280D-05 + 3.744147090D-07-3.218953890D-10 0.000000000D+00 3.456890320D+03 2.104562489D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31486.249 +-5.518602810D+05 1.095578483D+04-7.896507830D+01 3.401556370D-01-4.112355380D-04 + 2.597748315D-07-6.699065290D-11 0.000000000D+00-4.504722660D+04 4.515447100D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31486.249 + 6.308911580D+06-3.757921870D+04 9.065436190D+01-7.528044060D-03 1.424814619D-06 +-1.436864845D-10 5.984857350D-15 0.000000000D+00 2.153307236D+05-5.540056400D+02 +C13H12_M Methane BiPhenyl C6H5-CH2-C6H5 HF298=164.7+/-0.7 kJ Webbook? + 3 T10/13 C 13.00H 12.00 0.00 0.00 0.00 0 168.2343800 164700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28785.790 + 1.432785783D+03-1.753946269D+02 1.212337203D+01-6.540363560D-02 5.763729650D-04 +-1.210258144D-06 1.300659384D-09 0.000000000D+00 1.680984910D+04-1.577194098D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28785.790 +-5.915047210D+05 1.219529191D+04-9.059871980D+01 3.692523290D-01-4.490761060D-04 + 2.872350262D-07-7.501475080D-11 0.000000000D+00-3.762378590D+04 5.130587590D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28785.790 + 8.790897750D+06-4.607592790D+04 9.796444490D+01-8.742665390D-03 1.618101082D-06 +-1.598128957D-10 6.528119000D-15 0.000000000D+00 2.813293268D+05-6.133786050D+02 +p-C13H12_M p- BiPhenylMethyl C6H5-C6H4-CH3 HF298=34.9 kcal NIST 94 + 3 T10/13 C 13.00H 12.00 0.00 0.00 0.00 0 168.2343800 146021.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30113.148 +-4.066890650D+02-3.464382890D+01 6.522090190D+00 6.841861210D-03 2.715666946D-04 +-6.407384480D-07 8.576242760D-10 0.000000000D+00 1.398582172D+04 3.519033470D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30113.148 +-6.049865800D+05 1.165108381D+04-8.213262250D+01 3.404186240D-01-4.050138210D-04 + 2.549995931D-07-6.579103370D-11 0.000000000D+00-3.838734610D+04 4.689082160D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30113.148 + 9.217478790D+06-4.657759930D+04 9.788499820D+01-8.384079250D-03 1.529327897D-06 +-1.493321327D-10 6.042888300D-15 0.000000000D+00 2.831617766D+05-6.137954030D+02 +C13H12_M 1-Methyl-2-EthynylNaphthalene HF298=43.44+/-4 kcal REF=RMG 2013 + 3 T12/13 C 13.00H 12.00 0.00 0.00 0.00 0 168.2343800 181752.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29834.859 + 1.946709425D+02 6.593019840D+01-1.534491666D+00 1.307668620D-01-5.542363030D-04 + 2.131594213D-06-2.884022746D-09 0.000000000D+00 1.816622221D+04 3.101405591D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29834.859 +-5.748335860D+05 1.082718020D+04-7.595147040D+01 3.245723120D-01-3.831865820D-04 + 2.400462130D-07-6.168505850D-11 0.000000000D+00-3.059829310D+04 4.336503320D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29834.859 + 9.416029270D+06-4.669970860D+04 9.789265570D+01-7.823923630D-03 1.389973088D-06 +-1.325084593D-10 5.243318950D-15 0.000000000D+00 2.886426664D+05-6.150088490D+02 +C13H12_M 1-Methyl-1,2-HydroAcenaphthylene HF298=24.38+/-4. kcal RMG 2013 + 3 T12/13 C 13.00H 12.00 0.00 0.00 0.00 0 168.2343800 102005.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27521.800 + 5.315544110D+03-2.746518772D+02 7.390847440D+00 1.786546505D-02 3.043702363D-05 + 6.161869710D-07-1.266946990D-09 0.000000000D+00 9.958644450D+03-6.251669070D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27521.800 +-6.324716240D+05 1.207775065D+04-8.606213380D+01 3.494863300D-01-4.132984640D-04 + 2.586913897D-07-6.641013130D-11 0.000000000D+00-4.536960280D+04 4.857052010D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27521.800 + 9.110562330D+06-4.695432180D+04 9.853597960D+01-8.185635570D-03 1.484270310D-06 +-1.444159741D-10 5.830734260D-15 0.000000000D+00 2.795552582D+05-6.236587370D+02 +C13H14_M 1-PropylNaphthalene 1-C10H7-C3H7 HF298=18.3 kcal REF=NIST 94 + 3 T11/13 C 13.00H 14.00 0.00 0.00 0.00 0 170.2502600 76567.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32023.846 +-9.275383420D+02 1.112883251D+02-1.026797467D+00 1.427946938D-01-7.048594140D-04 + 2.779877389D-06-3.817074260D-09 0.000000000D+00 5.052112440D+03 3.278632180D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32023.846 +-6.438652290D+05 1.211698808D+04-8.336781090D+01 3.458062520D-01-4.050182710D-04 + 2.532466404D-07-6.517078540D-11 0.000000000D+00-4.939365790D+04 4.796847070D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32023.846 + 1.134324609D+07-5.448210550D+04 1.089409814D+02-1.062718010D-02 1.983543866D-06 +-1.974666405D-10 8.129053240D-15 0.000000000D+00 3.232095900D+05-6.882237410D+02 +C13H26O2_M n-Tridecanoic acid C12H25COOH HF298=-157.8 kcal REF=NIST 94 + 3 T 3/11 C 13.00H 26.00O 2.00 0.00 0.00 0 214.3443400 -660235.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 52424.497 + 1.044626724D+04-6.875567780D+02 1.666692425D+01 1.353400876D-01-9.477636040D-04 + 3.981485260D-06-5.389196720D-09 0.000000000D+00-8.341955960D+04-4.332949350D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 52424.497 +-1.452108873D+06 2.519530997D+04-1.522995378D+02 5.534416630D-01-6.278381890D-04 + 3.856223430D-07-9.821017820D-11 0.000000000D+00-2.021901292D+05 8.804945910D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 52424.497 + 2.132234157D+07-9.550383250D+04 1.740717524D+02-1.858472649D-02 3.489031740D-06 +-3.497691860D-10 1.450433428D-14 0.000000000D+00 4.803920490D+05-1.122846350D+03 +C14H6N6O12_M trans-HexaNitroStilbene (HNS) HF298=238.4 kJ Maranz and Amertrout + 3 A 8/05 C 14.00H 6.00N 6.00O 12.00 0.00 0 450.2306800 238400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 71248.066 + 7.428609660D+03-6.594848450D+02 1.921105028D+01 9.536736120D-02-6.835355700D-05 + 9.280239120D-07-1.921120039D-09 0.000000000D+00 2.214827691D+04-4.844072700D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 71248.066 +-6.182717800D+05 1.129345362D+04-7.153799300D+01 4.211113360D-01-4.740413700D-04 + 2.694612316D-07-6.232022250D-11 0.000000000D+00-3.144946127D+04 4.282975510D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 71248.066 +-1.323373898D+06-2.688631881D+04 1.306897335D+02-1.141603560D-02 2.565264385D-06 +-2.947326071D-10 1.362698952D-14 0.000000000D+00 1.417212635D+05-7.386151710D+02 +C14H8_M 5-EthynylAcenaphthylene C12H7-CCH HF298=108.33+/-5 kcal Green RMG 2013 + 3 T12/13 C 14.00H 8.00 0.00 0.00 0.00 0 176.2133200 453252.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28294.391 + 8.368837440D+03-5.715314530D+02 1.796260844D+01-1.448383018D-01 1.174693045D-03 +-2.952759872D-06 2.914277182D-09 0.000000000D+00 5.296950640D+04-4.431299090D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28294.391 +-2.168274107D+05 5.226289210D+03-4.608215620D+01 2.523994105D-01-3.050265178D-04 + 1.934674184D-07-5.010453010D-11 0.000000000D+00 2.886617825D+04 2.641333101D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28294.391 + 6.046129810D+06-3.401316670D+04 8.233366150D+01-5.600265640D-03 9.862661080D-07 +-9.319298990D-11 3.654814060D-15 0.000000000D+00 2.431339692D+05-5.020532680D+02 +C14H10_M Anthracene HF298=223+/-10. kJ REF=NIST Webbook 2012 average + 3 T 6/12 C 14.00H 10.00 0.00 0.00 0.00 0 178.2292000 223000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28423.136 + 4.309315040D+03-2.514620860D+02 8.098694940D+00-5.689961710D-03 2.527237268D-04 +-1.659121446D-07-1.390361237D-10 0.000000000D+00 2.427839236D+04-7.490481390D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28423.136 +-4.427050220D+05 9.594476130D+03-7.626491200D+01 3.429303070D-01-4.231145820D-04 + 2.729734908D-07-7.174374280D-11 0.000000000D+00-1.860089423D+04 4.257321280D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28423.136 + 6.490804510D+06-3.851591930D+04 9.174470330D+01-6.942263370D-03 1.275375993D-06 +-1.254847524D-10 5.115374210D-15 0.000000000D+00 2.400557760D+05-5.687074510D+02 +C14H10_M Phenanthrene HF298=202.2+/-2.3 kJ REF=NIST Webbook average 2012 + 3 T 6/12 C 14.00H 10.00 0.00 0.00 0.00 0 178.2292000 202200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28137.291 + 3.517532920D+03-2.717278087D+02 1.148878249D+01-9.222133040D-02 9.783684950D-04 +-2.680412785D-06 3.050924641D-09 0.000000000D+00 2.178570302D+04-1.695272897D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28137.291 +-3.548437020D+05 7.809895570D+03-6.472650680D+01 3.110365069D-01-3.787224790D-04 + 2.422137061D-07-6.328608400D-11 0.000000000D+00-1.299803938D+04 3.627309290D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28137.291 + 6.692939200D+06-3.896864380D+04 9.220476960D+01-7.162036140D-03 1.330017011D-06 +-1.323031120D-10 5.452146000D-15 0.000000000D+00 2.405964707D+05-5.714351580D+02 +C14H10_M 5-VynylAcenaphthylene C12H7-CH=CH2 HF298=69.77+/-5 kcal Green RMG 2013 + 3 T12/13 C 14.00H 10.00 0.00 0.00 0.00 0 178.2292000 291917.680 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29014.251 + 6.142948750D+03-3.656016440D+02 1.087387219D+01-3.221293140D-02 3.864540680D-04 +-4.025622450D-07-1.919160805D-10 0.000000000D+00 3.287363500D+04-1.646430578D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29014.251 +-3.907935490D+05 8.299868920D+03-6.536839330D+01 3.068152317D-01-3.704909670D-04 + 2.350423210D-07-6.088022580D-11 0.000000000D+00-4.800478870D+03 3.714376350D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29014.251 + 7.544520180D+06-4.020744520D+04 9.121757300D+01-6.519864620D-03 1.085130999D-06 +-9.642074680D-11 3.548220220D-15 0.000000000D+00 2.610423030D+05-5.640538730D+02 +C14H12_M t-Stilbene C6H5-CH=CH-C6H5 HF298=223.3 kJ Maranz & Amertrout JCEng.Data + 3 A 8/05 C 14.00H 12.00 0.00 0.00 0.00 0 180.2450800 223300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32900.821 + 4.103776720D+03-3.103340588D+02 1.195018715D+01-2.582149656D-02 3.195307680D-04 +-1.008703099D-07-5.717031610D-10 0.000000000D+00 2.387350493D+04-1.970133447D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32900.821 +-3.371309790D+05 7.858837290D+03-6.398836650D+01 3.148698866D-01-3.830914180D-04 + 2.465587391D-07-6.498802700D-11 0.000000000D+00-1.103939044D+04 3.640106490D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32900.821 + 7.821067180D+06-4.325577560D+04 9.914582860D+01-8.224047220D-03 1.544005746D-06 +-1.549957767D-10 6.437603700D-15 0.000000000D+00 2.690865496D+05-6.131504450D+02 +C14H14_M BiBenzyl C6H5-CH2CH2-C6H5 Burcat G3B3 calc + 3 T 5/04 C 14.00H 14.00 0.00 0.00 0.00 0 182.2609600 135600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33684.348 +-3.600227110D+03 1.744828384D+02 3.278407950D+00 5.866950290D-02-1.175658044D-04 + 9.085341360D-07-1.295000216D-09 0.000000000D+00 1.158470911D+04 2.159424226D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33684.348 +-5.392574680D+05 1.153216199D+04-8.786169510D+01 3.827970090D-01-4.729311040D-04 + 3.073218182D-07-8.128295630D-11 0.000000000D+00-3.841424750D+04 4.979756640D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33684.348 + 1.002163109D+07-4.985862230D+04 1.056178959D+02-8.003196680D-03 1.380728960D-06 +-1.273179935D-10 4.857265380D-15 0.000000000D+00 3.006404442D+05-6.588389610D+02 +C14H28_M Cyclotetradecane HF298=-239.2+/-2.3 Frish et al JACS 86,(1964),335 + 3 T 3/12 C 14.00H 28.00 0.00 0.00 0.00 0 196.3721200 -239200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43654.052 +-9.775171740D+03 7.688766280D+02-2.085641063D+01 4.559589830D-01-2.486001905D-03 + 7.715043120D-06-8.842971160D-09 0.000000000D+00-3.635873030D+04 1.115280846D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43654.052 +-1.622613307D+06 2.830778787D+04-1.797684675D+02 6.333259830D-01-7.314701250D-04 + 4.553393590D-07-1.170880645D-10 0.000000000D+00-1.644310677D+05 1.016333496D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43654.052 + 2.220644217D+07-1.007120894D+05 1.805184709D+02-1.797300728D-02 3.294783820D-06 +-3.239514980D-10 1.321123606D-14 0.000000000D+00 5.615722190D+05-1.183016867D+03 +C14H28O2_M Myristc (Tetradecanoic) acid n-C13H27COOH HF298=160.7+/-3.5 kcal + 3 T 5/11 C 14.00H 28.00O 2.00 0.00 0.00 0 228.3709200 -672368.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54569.697 + 3.813491770D+03-2.267756123D+02 3.544621300D+00 3.032742125D-01-1.959260174D-03 + 7.173690570D-06-9.325276230D-09 0.000000000D+00-8.660426510D+04 8.474963950D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54569.697 +-1.557958510D+06 2.728059469D+04-1.683800316D+02 6.160707710D-01-7.091472060D-04 + 4.396952830D-07-1.126304195D-10 0.000000000D+00-2.132565493D+05 9.641117310D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54569.697 + 2.223585892D+07-1.003146710D+05 1.849840830D+02-1.870328821D-02 3.456760470D-06 +-3.416996930D-10 1.398922147D-14 0.000000000D+00 5.059027620D+05-1.195549486D+03 +n-C14H30_M n-Tetradecane TRC 10/75 HF298=-332.1+/-1.8 kJ Prosen & Rossini 1945 + 2 T 2/10 C 14.00H 30.00 0.00 0.00 0.00 0 198.3880000 -332100.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65144.880 +-1.691930679D+06 3.079060429D+04-1.928895104D+02 7.073264000D-01-8.651750660D-04 + 5.564301820D-07-1.466757718D-10 0.000000000D+00-1.883644650D+05 1.100191071D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65144.880 + 1.504040242D+06-3.585004240D+04 1.209602445D+02 1.701511451D-03-2.195485192D-07 + 1.964713332D-11-9.452395710D-16 0.000000000D+00 1.355806368D+05-7.109002900D+02 +C15H12_M 1-Methyl Anthracene C14H9-CH3 HF298=44.2 kcal NIST 94 + 3 T10/13 C 15.00H 12.00 0.00 0.00 0.00 0 192.2557800 184932.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31112.314 + 1.181910001D+03 3.330730050D+01-8.471942470D-01 1.108858709D-01-3.888521650D-04 + 1.799721248D-06-2.701980088D-09 0.000000000D+00 1.852509777D+04 2.928588346D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31112.314 +-5.168906710D+05 1.024608991D+04-7.705476080D+01 3.466567690D-01-4.126772870D-04 + 2.594763566D-07-6.682232210D-11 0.000000000D+00-2.713875173D+04 4.340213420D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31112.314 + 9.050555870D+06-4.755452230D+04 1.046191376D+02-8.132413020D-03 1.460280746D-06 +-1.407113464D-10 5.627448330D-15 0.000000000D+00 2.909146925D+05-6.564019440D+02 +C15H12_M 4-Methyl Phenantrene HF298=195.8+/-1.1 kJ Webbook + 3 T10/13 C 15.00H 12.00 0.00 0.00 0.00 0 192.2557800 195800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29917.202 +-1.734534434D+03 1.273195306D+02 9.092446890D-01 4.423645140D-02 1.615112214D-04 +-2.196020610D-07 9.100290770D-11 0.000000000D+00 1.954852159D+04 2.723931159D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29917.202 +-5.772094130D+05 1.120076809D+04-8.313920450D+01 3.586143990D-01-4.242143390D-04 + 2.648353173D-07-6.773945220D-11 0.000000000D+00-3.009904734D+04 4.683390620D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29917.202 + 9.132519440D+06-4.820423890D+04 1.049362521D+02-8.223775500D-03 1.476053439D-06 +-1.422201901D-10 5.688821530D-15 0.000000000D+00 2.961081215D+05-6.600077700D+02 +C15H14_M 9,9 dimethyl-Fluorene HF298=105.3 kJ REF=Rayne & Forest 2013 + 3 T 4/14 C 15.00H 14.00 0.00 0.00 0.00 0 194.2716600 105300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33317.944 +-2.855994489D+03 3.815967420D+02-1.224527432D+01 2.706999586D-01-1.342323927D-03 + 4.635022520D-06-6.064694900D-09 0.000000000D+00 7.640486640D+03 7.224356250D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33317.944 +-6.031302360D+05 1.147802126D+04-8.295927060D+01 3.670820440D-01-4.359741750D-04 + 2.748312968D-07-7.103717350D-11 0.000000000D+00-4.299455600D+04 4.667137530D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33317.944 + 1.077879510D+07-5.370038380D+04 1.133574791D+02-9.092255620D-03 1.623278738D-06 +-1.554808000D-10 6.180021780D-15 0.000000000D+00 3.190664470D+05-7.176047600D+02 +C15H16O2_M BisPhenol (HO-C6H4-)2C(CH3)2 HF298=-60.0 kcal NIST 94 + 3 T 3/14 C 15.00H 16.00O 2.00 0.00 0.00 0 228.2863400 -251040.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38235.702 +-1.578036440D+04 1.025997862D+03-1.928765343D+01 2.221915265D-01-1.767326927D-04 +-7.883867500D-07 2.353539010D-09 0.000000000D+00-3.817109690D+04 1.161383276D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38235.702 +-6.248583390D+05 1.159248089D+04-8.580883360D+01 4.048478670D-01-4.899588620D-04 + 3.127936057D-07-8.142960130D-11 0.000000000D+00-8.699932240D+04 4.815783540D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38235.702 + 1.189935577D+07-5.778202090D+04 1.244859187D+02-8.464268540D-03 1.389875744D-06 +-1.214248083D-10 4.362509890D-15 0.000000000D+00 2.992673403D+05-7.826144400D+02 +C15H30O2_M n-Pentadecanoic acid HF298=-167.6 kcal NIST 94 + 3 T 3/11 C 15.00H 30.00O 2.00 0.00 0.00 0 242.3975000 -701238.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 59236.861 + 6.888286180D+03-4.661905620D+02 1.255660228D+01 2.025024574D-01-1.263577450D-03 + 4.898854060D-06-6.405242850D-09 0.000000000D+00-8.992946510D+04-2.426707345D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 59236.861 +-1.663892624D+06 2.890780179D+04-1.760625632D+02 6.409748330D-01-7.297127640D-04 + 4.494523970D-07-1.146945917D-10 0.000000000D+00-2.250081915D+05 1.012059410D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 59236.861 + 2.451801134D+07-1.097796861D+05 1.999574960D+02-2.105202785D-02 3.934017830D-06 +-3.928236690D-10 1.623296097D-14 0.000000000D+00 5.591565230D+05-1.294517504D+03 +n-C15H32_M n-PentaDecane TRC 10/75 HF298=-354.8+/-2 Prosen & Rossini J Res NBS + 2 T 2/10 C 15.00H 32.00 0.00 0.00 0.00 0 212.4145800 -354800.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 69705.440 +-3.681393330D+06 6.008594350D+04-3.595473070D+02 1.186110804D+00-1.554775040D-03 + 1.053151013D-06-2.871562003D-10 0.000000000D+00-3.310945160D+05 2.025327225D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 69705.440 + 3.362611350D+06-4.143679870D+04 1.290834342D+02 4.088888970D-03-1.046669079D-06 + 1.445058283D-10-8.152459310D-15 0.000000000D+00 1.675365237D+05-7.636422100D+02 +C16H10_M Pyrene HF298=225.5+/-2.5 kJ REF=NIST Webbook 2012 + 3 T 6/12 C 16.00H 10.00 0.00 0.00 0.00 0 202.2506000 225500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29878.496 + 4.609354870D+03-3.215416690D+02 1.225368781D+01-1.003873541D-01 1.078308268D-03 +-3.025012380D-06 3.583877160D-09 0.000000000D+00 2.456397468D+04-2.011508871D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29878.496 +-4.141358860D+05 9.124161050D+03-7.576515220D+01 3.557399040D-01-4.353127250D-04 + 2.786158516D-07-7.279803590D-11 0.000000000D+00-1.614596087D+04 4.199308210D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29878.496 + 6.175301900D+06-3.985667860D+04 9.920217310D+01-7.635327860D-03 1.444422008D-06 +-1.461386406D-10 6.115708250D-15 0.000000000D+00 2.450553728D+05-6.146704810D+02 +C16H10_M 1-EthynylAnthracene C14H9-CCH HF298=106.19 kJ RMG database (THERM??) + 3 T11/13 C 16.00H 10.00 0.00 0.00 0.00 0 202.2506000 444298.960 + 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 32937.287 + 1.589242982D+00 1.234788842D-01-1.035668129D-03 6.897619360D-06-1.460894929D-08 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 4.950727990D+04 1.964204899D+01 + 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 32937.287 +-3.502122960D+00 1.034464982D-01 4.433937200D-06-9.790914350D-08 5.229353130D-11 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.001248720D+04 4.261240300D+01 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 32937.287 + 3.023344390D+01 4.116837800D-02-1.491871980D-05 2.425705079D-09-1.461069371D-13 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.927108160D+04-1.388052283D+02 +C16H29O2_M palmitoleate rad C6H13CH=CHC7H14C(O)O* HF298=-83.3 kcal REF=Catoire + 3 T 9/08 C 16.00H 29.00O 2.00 0.00 0.00 0 253.4002600 -348527.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60333.512 + 1.071779302D+04-7.062111540D+02 1.589967874D+01 1.973701700D-01-1.334664358D-03 + 5.292765220D-06-6.907234330D-09 0.000000000D+00-4.680464230D+04-4.043819330D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60333.512 +-1.655839793D+06 2.917957536D+04-1.798676305D+02 6.605697650D-01-7.572231990D-04 + 4.684335190D-07-1.201064749D-10 0.000000000D+00-1.836368286D+05 1.031357395D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60333.512 + 2.304062867D+07-1.081469668D+05 2.039880990D+02-2.375376888D-02 4.667325240D-06 +-4.864640510D-10 2.086193175D-14 0.000000000D+00 5.872248440D+05-1.315549256D+03 +C16H30O2_M PalmitOleate (9-Hexadecenoic) acid C15H29COOH HF298=-139.9 kcal Osmont + 3 T 3/11 C 16.00H 30.00O 2.00 0.00 0.00 0 254.4082000 -585341.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60650.818 + 3.853592640D+03-2.513742993D+02 4.831360430D+00 3.148154848D-01-1.966069349D-03 + 7.122213850D-06-9.140192980D-09 0.000000000D+00-7.681644880D+04 4.206461550D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60650.818 +-1.668188382D+06 2.914813005D+04-1.790609904D+02 6.604508260D-01-7.567364460D-04 + 4.674994990D-07-1.194374238D-10 0.000000000D+00-2.122191301D+05 1.025447371D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 60650.818 + 2.393353029D+07-1.085325995D+05 2.016499373D+02-2.025475187D-02 3.756791140D-06 +-3.728252720D-10 1.532447804D-14 0.000000000D+00 5.636690220D+05-1.302737206D+03 +C16H31O2_M palmitat-oxy rad calc C15H31C(O)O* HF298=313.6 kcal REF=Catoire + 3 T 7/08 C 16.00H 31.00O 2.00 0.00 0.00 0 255.4161400 -475302.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61950.926 + 1.473655589D+04-9.780741640D+02 2.177482161D+01 1.578120302D-01-1.179235317D-03 + 4.943145480D-06-6.521002670D-09 0.000000000D+00-6.134846850D+04-6.679721580D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61950.926 +-1.833422688D+06 3.206773850D+04-1.959414529D+02 7.025280390D-01-8.014787650D-04 + 4.939118880D-07-1.262544300D-10 0.000000000D+00-2.126644544D+05 1.121668166D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61950.926 + 2.464837058D+07-1.150873512D+05 2.141581390D+02-2.516998431D-02 4.943551570D-06 +-5.152294270D-10 2.209835416D-14 0.000000000D+00 6.136221410D+05-1.387386876D+03 +C16H32O2_M Palmitic (n-Hexadecanoic) acid C15H31COOH HF298=-170.1+/-6 kcal + 3 T 4/11 C 16.00H 32.00O 2.00 0.00 0.00 0 256.4240800 -711698.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61490.835 + 3.035897691D+03-1.947624203D+02 3.658593330D+00 3.325001090D-01-2.085907720D-03 + 7.550135400D-06-9.704069880D-09 0.000000000D+00-9.230178150D+04 8.976709640D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61490.835 +-1.820489271D+06 3.158815049D+04-1.933376569D+02 6.980376460D-01-7.921367230D-04 + 4.853950390D-07-1.232007866D-10 0.000000000D+00-2.389642029D+05 1.104869896D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61490.835 + 2.566112137D+07-1.163054838D+05 2.133502998D+02-2.186542145D-02 4.074091020D-06 +-4.062001550D-10 1.677272408D-14 0.000000000D+00 5.947972110D+05-1.385656796D+03 +C16H32O2_M ethylmyristate calc ethylTetradecanoate + 2 T 2/08 C 16.00H 32.00O 2.00 0.00 0.00 0 256.4240800 -697054.400 + 298.150 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 0.000 + 3.353928370D+00 1.473457978D-01 9.647333330D-06-1.126721844D-07 5.498382918D-11 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-9.127345930D+04 2.986105248D+01 + 1000.000 5000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 0.000 + 3.729426080D+01 9.709959950D-02-3.790944650D-05 6.771444960D-09-4.545038222D-13 +-3.197276050D-10 1.275180011D-14 0.000000000D+00-1.030116734D+05-1.565208297D+02 +C16H33_M Hexadecyl secondry radical Bozzelli-THERM Rough Approximation + 2 S05/01 C 16.00H 33.00 0.00 0.00 0.00 0 225.4332200 -181669.280 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 1.827083553D+06-1.950059770D+04 8.939625110D+01-5.605686890D-02 2.493302389D-04 +-2.503181615D-07 8.488360950D-11 0.000000000D+00 6.947478810D+04-4.582974610D+02 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 6.443724500D+07-2.144224469D+05 3.136586982D+02-8.394163950D-02 2.284531144D-05 +-3.194913360D-09 1.793002595D-13 0.000000000D+00 1.298892346D+06-2.091135437D+03 +C16H34_M Hexadecane-n NIST 94 Thergas Bozzelli-THERM Rough Approximation + 2 S 5/01 C 16.00H 34.00 0.00 0.00 0.00 0 226.4411600 -374509.840 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 4.728669390D+06-5.460779630D+04 2.518403493D+02-4.252167510D-01 6.993759680D-04 +-5.256682290D-07 1.512889624D-10 0.000000000D+00 2.205521194D+05-1.397478825D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 6.222594360D+07-2.080574798D+05 3.060130671D+02-7.633945790D-02 2.061691656D-05 +-2.879523588D-09 1.617069880D-13 0.000000000D+00 1.235212182D+06-2.042370604D+03 +C16H34O_M Cetyl alcohol 1- C16H33OH HF298=-517.5+/-3.2 kJ REF=Gundry et al JCT + 3 T 2/13 C 16.00H 34.00O 1.00 0.00 0.00 0 242.4405600 -517500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61318.540 + 1.142195206D+03-8.954297770D-01-4.030693880D+00 4.755438020D-01-3.153843119D-03 + 1.089550473D-05-1.361018423D-08 0.000000000D+00-6.946403500D+04 3.665104590D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61318.540 +-2.100381721D+06 3.619627500D+04-2.182463674D+02 7.508050180D-01-8.501241290D-04 + 5.207880250D-07-1.322779226D-10 0.000000000D+00-2.372737909D+05 1.247498598D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 61318.540 + 2.772324821D+07-1.241220589D+05 2.208249581D+02-2.331481347D-02 4.344531920D-06 +-4.332415690D-10 1.789305700D-14 0.000000000D+00 6.670015130D+05-1.443353218D+03 +C17H12_M 1-MethylPyrene C16H9-CH3 HF298=192.9+/-35. kJ MOPAC PM6 Rayne/Forest + 3 T11/13 C 17.00H 12.00 0.00 0.00 0.00 0 216.2771800 192900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32984.662 + 2.965649362D+03-1.325690737D+02 4.079974330D+00 5.040972590D-02 3.660099100D-05 + 4.710955480D-07-1.082069286D-09 0.000000000D+00 1.975760660D+04 1.003178996D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32984.662 +-6.307218560D+05 1.199970101D+04-8.731639050D+01 3.789814630D-01-4.426733630D-04 + 2.726981468D-07-6.893929020D-11 0.000000000D+00-3.469102640D+04 4.910139410D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32984.662 + 9.090737850D+06-5.004328600D+04 1.124840863D+02-8.887876550D-03 1.629770002D-06 +-1.604414019D-10 6.554664190D-15 0.000000000D+00 3.040668309D+05-7.069069400D+02 +C17H31O2_M cis-methylpalmitoleate C0 rad C6H13CH=CHC7H14C(O)OCH2* Burcat B3LYP + 3 T 7/08 C 17.00H 31.00O 2.00 0.00 0.00 0 267.4268400 -378600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64494.632 +-5.204962660D+01-6.057857360D+01 2.739379878D+00 3.110868205D-01-1.655424053D-03 + 5.624209460D-06-6.828090100D-09 0.000000000D+00-5.312364650D+04 1.782013860D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64494.632 +-1.659353086D+06 2.874517956D+04-1.756257150D+02 6.620958280D-01-7.503681730D-04 + 4.586874160D-07-1.162339982D-10 0.000000000D+00-1.861661937D+05 1.008929610D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64494.632 + 2.351089622D+07-1.096415468D+05 2.097200867D+02-2.161682288D-02 4.058879540D-06 +-4.072213050D-10 1.691299764D-14 0.000000000D+00 5.915040120D+05-1.348278545D+03 +C17H32O2_M 8-Heptadecenoic (Margaroleic) acid HF298=-144.7 kcal Osmont IJCK 2007 + 3 T 3/12 C 17.00H 32.00O 2.00 0.00 0.00 0 268.4347800 -605424.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63913.461 +-5.868060830D+03 4.539012260D+02-1.416069026D+01 5.623416440D-01-3.370826160D-03 + 1.093565753D-05-1.314493209D-08 0.000000000D+00-8.186247970D+04 8.065896880D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63913.461 +-1.900159763D+06 3.264369510D+04-1.962600705D+02 7.036653170D-01-7.959823790D-04 + 4.876070780D-07-1.239188256D-10 0.000000000D+00-2.318126543D+05 1.125641053D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63913.461 + 2.654828319D+07-1.194844793D+05 2.176668652D+02-2.271554256D-02 4.246523870D-06 +-4.245689790D-10 1.757377480D-14 0.000000000D+00 6.272411470D+05-1.413609351D+03 +C17H33O2_M Margarate rad C16H33COO8 HF298=-118.3+/-3. kcal REF=Catoire C&F 2008 + 3 T10/08 C 17.00H 33.00O 2.00 0.00 0.00 0 269.4427200 -494967.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65426.594 + 1.547442731D+04-1.031386760D+03 2.294334948D+01 1.661602680D-01-1.232027863D-03 + 5.151748780D-06-6.758275740D-09 0.000000000D+00-6.396025220D+04-7.191095740D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65426.594 +-1.943029719D+06 3.401620510D+04-2.081708608D+02 7.464951260D-01-8.527201400D-04 + 5.270694530D-07-1.351452796D-10 0.000000000D+00-2.244153885D+05 1.189392234D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65426.594 + 2.712383336D+07-1.249403057D+05 2.295218330D+02-2.681962814D-02 5.235460930D-06 +-5.429057230D-10 2.318641598D-14 0.000000000D+00 6.705330310D+05-1.492089238D+03 +C17H34O2_M n-Margaric acid C16H33COOH HF298=-174.8+/-6. kcal REF=Osmont IJCK 2007 + 3 T 7/11 C 17.00H 34.00O 2.00 0.00 0.00 0 270.4506600 -731363.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65013.801 + 4.996036940D+03-3.221895850D+02 6.391470460D+00 3.267571560D-01-2.071292243D-03 + 7.591372620D-06-9.778847460D-09 0.000000000D+00-9.466830320D+04-2.936904516D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65013.801 +-1.906991176D+06 3.318780530D+04-2.035787238D+02 7.374932780D-01-8.405571610D-04 + 5.173790890D-07-1.318344858D-10 0.000000000D+00-2.490652823D+05 1.161445208D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65013.801 + 2.732420308D+07-1.231366356D+05 2.251371369D+02-2.300272379D-02 4.266942540D-06 +-4.235251080D-10 1.741270759D-14 0.000000000D+00 6.330212730D+05-1.464006039D+03 +C17H36_M n-HeptaDecane TRC 10/75 HF298=-393.9+/-2.4 Prosen & Rossini J Res NBS + 2 T 2/10 C 17.00H 36.00 0.00 0.00 0.00 0 240.4677400 -393900.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 78784.720 +-2.797045177D+06 4.786995630D+04-2.921014579D+02 1.017257424D+00-1.278662821D-03 + 8.390864360D-07-2.244232454D-10 0.000000000D+00-2.778792471D+05 1.654348616D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 78784.720 + 3.285515520D+06-4.657435890D+04 1.498396474D+02-8.844140460D-04 6.743040260D-07 +-1.186954593D-10 7.248538750D-15 0.000000000D+00 1.862008200D+05-8.877747260D+02 +C18H10_M 1-EthynylPyrene C16H9-CCH HF298=109.10 kcal Green Thermo Estim RMG + 3 T11/13 C 18.00H 10.00 0.00 0.00 0.00 0 226.2720000 456474.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34666.609 + 7.369172530D+03-5.339137590D+02 1.804026297D+01-1.506797158D-01 1.413932501D-03 +-3.805396570D-06 4.011932890D-09 0.000000000D+00 5.243106640D+04-4.251115080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34666.609 +-3.537221930D+05 7.556314880D+03-6.257584850D+01 3.260443230D-01-3.860758640D-04 + 2.402001303D-07-6.118857470D-11 0.000000000D+00 1.779221563D+04 3.520524440D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34666.609 + 7.587175470D+06-4.377811750D+04 1.060998357D+02-7.536641850D-03 1.361254765D-06 +-1.320689256D-10 5.321244850D-15 0.000000000D+00 2.971521722D+05-6.558072230D+02 +C18H12_M Naphtacene HF298=302. kJ Slyden & Liebman Chem rev 2001 estim + 3 T11/05 C 18.00H 12.00 0.00 0.00 0.00 0 228.2878800 302000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34291.180 + 1.772605792D+03-1.243165633D+02 6.527132740D+00 1.268414314D-02 2.453352656D-04 + 4.022089550D-08-6.832986810D-10 0.000000000D+00 3.260311720D+04 1.668504263D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34291.180 +-5.493157210D+05 1.144995331D+04-8.990067580D+01 4.051589740D-01-4.859655850D-04 + 3.056087142D-07-7.852827420D-11 0.000000000D+00-1.823513929D+04 4.987378240D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34291.180 + 8.695990800D+06-4.958505920D+04 1.152885314D+02-8.516721900D-03 1.533249381D-06 +-1.481405282D-10 5.940793500D-15 0.000000000D+00 3.125064971D+05-7.228596880D+02 +C18H12_M Triphenylene HF298=278.0. kJ Sivaramakhrishnan et al private comm. + 3 T11/05 C 18.00H 12.00 0.00 0.00 0.00 0 228.2878800 278000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34792.414 +-1.729392286D+03 4.951991430D+01 4.813607860D+00 1.610700793D-02 3.035871487D-04 +-3.463393970D-07-4.969820110D-12 0.000000000D+00 2.900652897D+04 1.120053948D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34792.414 +-6.018109730D+05 1.227879570D+04-9.434118450D+01 4.160185280D-01-4.998256330D-04 + 3.143949052D-07-8.072870740D-11 0.000000000D+00-2.507274621D+04 5.245537540D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34792.414 + 8.728047010D+06-4.950265020D+04 1.149352524D+02-8.308113140D-03 1.477838961D-06 +-1.410717565D-10 5.589762960D-15 0.000000000D+00 3.093010819D+05-7.198565180D+02 +C18H15N_M Triphenylamine HF298=327.+/-4.2 kJ REF=Steele JCT 10,(1978),441 + 3 T 8/09 C 18.00H 15.00N 1.00 0.00 0.00 0 245.3184400 327000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42223.771 +-7.310551310D+03 3.836143090D+02-1.464624382D+00 1.212965403D-01-1.903002150D-04 + 5.826755860D-07-2.720155895D-10 0.000000000D+00 3.285113080D+04 4.033266120D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42223.771 +-6.384478870D+05 1.328354327D+04-9.974738460D+01 4.474267360D-01-5.420223500D-04 + 3.470186800D-07-9.098414280D-11 0.000000000D+00-2.449792299D+04 5.600407540D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42223.771 + 1.126205507D+07-6.025061900D+04 1.333390849D+02-1.207908671D-02 2.286071314D-06 +-2.304661439D-10 9.594562130D-15 0.000000000D+00 3.792024180D+05-8.372945540D+02 +C18H15P_M Triphenyl Phosphine HF298=336.0 kJ REF=Dorofeeva JPC A 110,2006,8925 + 3 T 8/16 C 18.00H 15.00P 1.00 0.00 0.00 0 262.2854610 336000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 57025.274 + 2.306777210D+03-1.742852246D+02 1.136996915D+01 1.397637757D-01-7.111604220D-04 + 3.102040927D-06-4.446474510D-09 0.000000000D+00 3.404800480D+04-1.062619387D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 57025.274 +-6.756521310D+05 1.326489927D+04-8.740481250D+01 4.176205170D-01-5.060024530D-04 + 3.234070290D-07-8.445198360D-11 0.000000000D+00-2.606383662D+04 5.174257570D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 57025.274 + 1.134032877D+07-5.707307750D+04 1.305440464D+02-1.087224880D-02 2.008272334D-06 +-1.978359199D-10 8.058944380D-15 0.000000000D+00 3.627994980D+05-7.912009290D+02 +C18H29O2_M Linoleneate rad calc C2H5CH=CHCH2CH=CHCH2CH=CHC7H14C(O)O* REF=Catoire + 3 T 9/08 C 18.00H 29.00O 2.00 0.00 0.00 0 277.4216600 -132632.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64877.497 + 8.321484580D+03-5.521863810D+02 1.497503495D+01 1.974372457D-01-1.229543785D-03 + 5.027573500D-06-6.748974950D-09 0.000000000D+00-2.193417308D+04-3.175189490D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64877.497 +-1.609664117D+06 2.858966515D+04-1.781612992D+02 6.740256370D-01-7.699661880D-04 + 4.739384160D-07-1.208405365D-10 0.000000000D+00-1.551596670D+05 1.022012679D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64877.497 + 2.321882097D+07-1.096129788D+05 2.107569630D+02-2.222670534D-02 4.256090030D-06 +-4.344748920D-10 1.831509142D-14 0.000000000D+00 6.198941300D+05-1.353277114D+03 +C18H30O2_M alfa-LinOlenic acid calc HF298=-88.3+/-6. kcal REF=Osmont IJCK 39,2007 + 3 T 5/11 C 18.00H 30.00O 2.00 0.00 0.00 0 278.4296000 -369447.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64700.034 + 4.686662340D+03-2.905734832D+02 9.604121330D+00 2.467635064D-01-1.484949495D-03 + 5.719921650D-06-7.545706430D-09 0.000000000D+00-5.124852340D+04-8.020901630D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64700.034 +-1.580300900D+06 2.806862963D+04-1.749241931D+02 6.644064410D-01-7.614584910D-04 + 4.709883790D-07-1.205645465D-10 0.000000000D+00-1.811816605D+05 1.004681034D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 64700.034 + 2.436227225D+07-1.115378595D+05 2.098740650D+02-2.138351505D-02 4.005269140D-06 +-4.009200320D-10 1.660642301D-14 0.000000000D+00 6.058016020D+05-1.350003813D+03 +C18H31O2_M Linoleatoxy rad calc C5H11CH=CHCH2CH=CHC7H14C(O)O* REF=Catoire + 3 T 9/08 C 18.00H 31.00O 2.00 0.00 0.00 0 279.4375400 -258152.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 66169.741 + 6.800522430D+03-4.485382270D+02 1.233353766D+01 2.435533716D-01-1.523333388D-03 + 5.835921140D-06-7.531078300D-09 0.000000000D+00-3.751967920D+04-2.087272621D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 66169.741 +-1.777203789D+06 3.145755136D+04-1.954049539D+02 7.235127580D-01-8.352500120D-04 + 5.178493040D-07-1.326321868D-10 0.000000000D+00-1.837209396D+05 1.118490727D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 66169.741 + 2.376178658D+07-1.116896655D+05 2.139302549D+02-2.201531607D-02 4.172715900D-06 +-4.221750140D-10 1.765633507D-14 0.000000000D+00 6.173031470D+05-1.374063035D+03 +C18H32O2_M LinOleic acid HF298=-118.3+/-6. kcal REF=Osmont IJCK 39,(2007),481 + 3 T 5/11 C 18.00H 32.00O 2.00 0.00 0.00 0 280.4454800 -494967.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65258.828 + 2.276299816D+03-1.210039883D+02 2.619423165D+00 3.452511670D-01-2.081553274D-03 + 7.540336470D-06-9.731717430D-09 0.000000000D+00-6.691756790D+04 1.628966831D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65258.828 +-1.710041632D+06 3.011648495D+04-1.874359315D+02 7.038158310D-01-8.087199650D-04 + 5.008272020D-07-1.281753588D-10 0.000000000D+00-2.060402378D+05 1.070807734D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65258.828 + 2.540557347D+07-1.154520647D+05 2.160000232D+02-2.065994035D-02 3.780371930D-06 +-3.708283920D-10 1.508559527D-14 0.000000000D+00 6.142571990D+05-1.394795852D+03 +C18H33O2_M Oleatoxy rad C7H15CH=CHC8H16C(O)O* HF298=-92.8 kcal REF=Catoire C&F + 3 T 7/08 C 18.00H 33.00O 2.00 0.00 0.00 0 281.4534200 -388275.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67508.258 + 1.105042045D+04-7.297397400D+02 1.772170591D+01 2.135925825D-01-1.444061643D-03 + 5.761587100D-06-7.515843300D-09 0.000000000D+00-5.239077600D+04-4.566262140D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67508.258 +-1.945337312D+06 3.421876550D+04-2.110439449D+02 7.650791520D-01-8.797000510D-04 + 5.438504460D-07-1.390098187D-10 0.000000000D+00-2.125075751D+05 1.206076764D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67508.258 + 2.533582118D+07-1.185494658D+05 2.240740944D+02-2.342821212D-02 4.449092690D-06 +-4.510169420D-10 1.889797439D-14 0.000000000D+00 6.427480240D+05-1.445630387D+03 +C18H34_M 1-Octadecyne TRC 10/54 + 2 T 4/07 C 18.00H 34.00 0.00 0.00 0.00 0 250.4625600 -123679.040 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74726.240 +-6.360621600D+07 7.218895330D+05-3.293768770D+03 7.935230430D+00-1.000043948D-02 + 6.536917030D-06-1.729287877D-09 0.000000000D+00-3.635654320D+06 1.895485494D+04 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74726.240 + 5.486029160D+07-1.871809374D+05 2.875245787D+02-6.289247830D-02 1.684118301D-05 +-2.350353779D-09 1.323664065D-13 0.000000000D+00 1.130055872D+06-1.896797001D+03 +C18H34O2_M Oleic acid HF298=-149.3+/-6. kcal REF=Osmont IJCK 39,(2007),481 + 3 T 5/11 C 18.00H 34.00O 2.00 0.00 0.00 0 282.4613600 -624671.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67739.422 + 9.339192660D+03-5.978211130D+02 1.282427487D+01 2.755525178D-01-1.792513160D-03 + 6.769999560D-06-8.685303360D-09 0.000000000D+00-8.123816830D+04-2.823217711D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67739.422 +-1.936074641D+06 3.404406210D+04-2.104850187D+02 7.687467060D-01-8.883014060D-04 + 5.522770440D-07-1.417435690D-10 0.000000000D+00-2.401818842D+05 1.200263171D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 67739.422 + 2.668294693D+07-1.212379354D+05 2.252534429D+02-2.169167088D-02 3.968267260D-06 +-3.891306050D-10 1.582363724D-14 0.000000000D+00 6.329593430D+05-1.457598224D+03 +C18H34O3_M RicinOleic (12-Hydroxy-9-octadecenic) acid HF298=-195.2 kcal NIST 94 + 3 T03/12 C 18.00H 34.00O 3.00 0.00 0.00 0 298.4607600 -816716.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 69208.721 + 5.873621120D+03-3.101506563D+02 4.230143680D+00 3.908572370D-01-2.495692739D-03 + 8.960026750D-06-1.140453235D-08 0.000000000D+00-1.053914716D+05 6.100515000D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 69208.721 +-1.945242718D+06 3.420509120D+04-2.115739553D+02 7.775524020D-01-8.993724110D-04 + 5.596065270D-07-1.437111608D-10 0.000000000D+00-2.642102208D+05 1.206317728D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 69208.721 + 2.732099554D+07-1.235946915D+05 2.296421341D+02-2.229226664D-02 4.066076350D-06 +-3.970698130D-10 1.607268629D-14 0.000000000D+00 6.239138340D+05-1.485800224D+03 +C18H35O2_M Stearyl rad C17H35COO* calc Catoire HF298=-123.0 kcal + 3 T 8/08 C 18.00H 35.00O 2.00 0.00 0.00 0 283.4693000 -514632.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74936.724 + 1.810662121D+04-1.247529667D+03 3.036439404D+01 1.453839975D-01-1.186966458D-03 + 5.274674300D-06-7.168998130D-09 0.000000000D+00-6.682569530D+04-9.996607080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74936.724 +-1.921319358D+06 3.373431570D+04-2.033240418D+02 7.486766630D-01-8.539158480D-04 + 5.285868860D-07-1.358729427D-10 0.000000000D+00-2.266357302D+05 1.171379267D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74936.724 + 2.851277759D+07-1.300006968D+05 2.402584027D+02-2.765648878D-02 5.382797910D-06 +-5.568109010D-10 2.373076732D-14 0.000000000D+00 6.980976030D+05-1.552206777D+03 +C18H36_M 1-Octadecene TRC 10/54 + 2 T 4/07 C 18.00H 36.00 0.00 0.00 0.00 0 252.4784400 -289030.720 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 75906.128 +-2.769820977D+06 4.275776650D+04-2.457942616D+02 8.748797670D-01-1.075414694D-03 + 7.060557810D-07-1.892523555D-10 0.000000000D+00-2.450755788D+05 1.411831869D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 75906.128 + 4.445194060D+07-1.841847746D+05 2.988589383D+02-5.445964060D-02 5.816724820D-06 + 6.619576450D-12-2.762587896D-14 0.000000000D+00 1.068083094D+06-1.977063572D+03 +C18H36O2_M stearic acid calc HF298=-179.5+/-8 kcal REF=Osmont IJCK 38,(2007),481 + 3 T 5/11 C 18.00H 36.00O 2.00 0.00 0.00 0 284.4772400 -751028.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 68704.982 + 7.099840600D+03-4.890603460D+02 1.097278696D+01 2.912216293D-01-1.834138355D-03 + 6.817957570D-06-8.641909190D-09 0.000000000D+00-9.695354770D+04-2.061250325D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 68704.982 +-2.037159999D+06 3.572249020D+04-2.210879382D+02 8.014955440D-01-9.236374130D-04 + 5.733075520D-07-1.470042240D-10 0.000000000D+00-2.633022838D+05 1.257413008D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 68704.982 + 2.855946551D+07-1.290930648D+05 2.371636914D+02-2.385722484D-02 4.403068410D-06 +-4.348788610D-10 1.779429453D-14 0.000000000D+00 6.649089930D+05-1.541769847D+03 +C18H36O4_M 9,10-dihydroxy stearic acid HF298=-262.7 kcal REF=NIST94 + 3 T04/12 C 18.00H 36.00O 4.00 0.00 0.00 0 316.4760400 -1099136.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 72844.835 + 7.592382690D+03-3.817287480D+02 2.941042166D+00 4.470960370D-01-2.839955918D-03 + 9.964799490D-06-1.252306030D-08 0.000000000D+00-1.394816756D+05 7.977479780D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 72844.835 +-2.153471308D+06 3.743015120D+04-2.290968265D+02 8.323658070D-01-9.626194130D-04 + 5.980416710D-07-1.532418277D-10 0.000000000D+00-3.139753518D+05 1.304863262D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 72844.835 + 2.874181104D+07-1.296124102D+05 2.407249752D+02-2.287703260D-02 4.132562230D-06 +-3.998587240D-10 1.604385282D-14 0.000000000D+00 6.253168340D+05-1.559112795D+03 +C18H38_M n-Octadecane TRC 10/75 HF298=-99.08+/-0.65 kcal REF=Prosen and Rossi + 2 T 4/07 C 18.00H 38.00 0.00 0.00 0.00 0 254.4943200 -414550.720 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 83345.280 +-2.297606823D+06 4.111956900D+04-2.559675944D+02 9.293067730D-01-1.138802701D-03 + 7.315422550D-07-1.926339009D-10 0.000000000D+00-2.481291510D+05 1.454264424D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 83345.280 + 4.362508910D+06-5.154976880D+04 1.610369724D+02-2.616829917D-03 1.223036035D-06 +-2.012033482D-10 1.207855623D-14 0.000000000D+00 2.120233965D+05-9.579766280D+02 +C19H40_M n-NanoDecane TRC 10/75 HF298=-435.1+/-2.9 kJ Prosen & Rossin 1945 + 2 T 2/10 C 19.00H 40.00 0.00 0.00 0.00 0 268.5209000 -435100.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 87905.840 +-1.657205397D+06 3.263928130D+04-2.119969948D+02 8.242608830D-01-9.785612370D-04 + 6.102974590D-07-1.566747493D-10 0.000000000D+00-2.097694416D+05 1.208773973D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 87905.840 +-1.666510837D+06-3.730886200D+04 1.519819458D+02 6.432028730D-03-1.276751995D-06 + 1.537013463D-10-8.114110840D-15 0.000000000D+00 1.137825131D+05-8.820550660D+02 +C20H10_M CORANNULENE Burcat AM1 HF298=473.7+/-7.3 kj + 3 A 5/05 C 20.00H 10.00 0.00 0.00 0.00 0 250.2934000 463700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31267.815 + 3.179486920D+03-2.158297189D+02 8.784901350D+00-4.796946480D-02 6.877701990D-04 +-1.374806852D-06 9.237781340D-10 0.000000000D+00 5.272175860D+04-7.058936060D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31267.815 +-5.155206520D+05 1.013334577D+04-7.801382980D+01 3.504981710D-01-3.845332990D-04 + 2.230270620D-07-5.353522100D-11 0.000000000D+00 6.968325670D+03 4.359729920D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31267.815 + 8.326299200D+06-5.092561730D+04 1.179195096D+02-9.994960990D-03 1.925679492D-06 +-1.986811592D-10 8.479135240D-15 0.000000000D+00 3.381817830D+05-7.458383220D+02 +C20H12_M Perylene HF298=306.0+/-0.8 kJ Naas et al Angew Chem Int ed 35,(1995),1735 + 3 T11/05 C 20.00H 12.00 0.00 0.00 0.00 0 252.3092800 306017.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37877.283 + 4.331323690D+03-2.878440529D+02 1.154430714D+01-6.295360980D-02 9.096541600D-04 +-2.343611982D-06 2.635934396D-09 0.000000000D+00 3.319216910D+04-1.560054503D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37877.283 +-5.291240510D+05 1.155367692D+04-9.469708040D+01 4.436874760D-01-5.434847650D-04 + 3.476594070D-07-9.073074930D-11 0.000000000D+00-1.812675300D+04 5.214879600D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37877.283 + 7.372902570D+06-4.831790410D+04 1.220333427D+02-9.196565800D-03 1.734820837D-06 +-1.750640993D-10 7.308950700D-15 0.000000000D+00 3.001362454D+05-7.580187740D+02 +C20H32O2_M Arachidonic cis-5,8,11,14-eicosentetraenoic acid HF298=-81.9 kcal + 3 T 5/11 C 20.00H 32.00O 2.00 0.00 0.00 0 304.4668800 -342500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 70716.967 +-4.481463550D+03 3.196579250D+02-7.628362950D+00 4.700259520D-01-2.630437057D-03 + 8.745511730D-06-1.063263714D-08 0.000000000D+00-5.069818650D+04 5.836252190D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 70716.967 +-1.690411787D+06 3.010278055D+04-1.894073552D+02 7.353028070D-01-8.601082510D-04 + 5.397765500D-07-1.395150085D-10 0.000000000D+00-1.879881552D+05 1.078549562D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 70716.967 + 2.495711915D+07-1.146525015D+05 2.209980776D+02-2.015298520D-02 3.651784060D-06 +-3.546691060D-10 1.428592942D-14 0.000000000D+00 6.251228370D+05-1.419125059D+03 +C20H38O2_M Gondoic acid cis-11-eicosenoic C8H17CH=CHC9H18COOH HF298=-164.84 kcal + 3 T 4/11 C 20.00H 38.00O 2.00 0.00 0.00 0 310.5145200 -689690.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74107.877 + 1.911004666D+03-1.081042781D+02 1.549517951D+00 4.286177830D-01-2.647821022D-03 + 9.366820000D-06-1.177010950D-08 0.000000000D+00-9.144587370D+04 1.919759503D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74107.877 +-2.235956215D+06 3.919816780D+04-2.431343690D+02 8.796910670D-01-1.018103278D-03 + 6.321503860D-07-1.618611676D-10 0.000000000D+00-2.725719760D+05 1.380008644D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 74107.877 + 2.911531764D+07-1.336846305D+05 2.502120874D+02-2.389868821D-02 4.372111830D-06 +-4.287876650D-10 1.743954008D-14 0.000000000D+00 6.964037240D+05-1.622372973D+03 +C20H39O2_M Archidic rad C19H39COO* calc Catoire HF298=-554.+/-25 kJ + 3 T 9/09 C 20.00H 39.00O 2.00 0.00 0.00 0 311.5224600 -554000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 81275.853 + 4.495804850D+03-2.636619513D+02 6.318024040D+00 4.396146050D-01-2.839696097D-03 + 1.017940484D-05-1.296724164D-08 0.000000000D+00-7.549292460D+04 8.901348200D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 81275.853 +-2.127352131D+06 3.730929150D+04-2.265202680D+02 8.348177480D-01-9.539460460D-04 + 5.912600100D-07-1.520846737D-10 0.000000000D+00-2.485755794D+05 1.299444663D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 81275.853 + 3.166399980D+07-1.442642903D+05 2.662152841D+02-3.017115901D-02 5.840904550D-06 +-6.015751430D-10 2.554538036D-14 0.000000000D+00 7.768549110D+05-1.724574782D+03 +C20H40O2_M Archidic Acid C19H39COOH calc Catoire HF298=-188.9+/-5.4 kcal + 3 T 6/11 C 20.00H 40.00O 2.00 0.00 0.00 0 312.5304000 -790357.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 76037.489 + 1.602470707D+04-1.077871685D+03 2.396323961D+01 2.205348741D-01-1.600582810D-03 + 6.592699000D-06-8.714952920D-09 0.000000000D+00-1.006210728D+05-7.710056510D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 76037.489 +-2.290958586D+06 3.999276860D+04-2.446024697D+02 8.734675430D-01-9.880343420D-04 + 6.053444340D-07-1.540440240D-10 0.000000000D+00-2.888932064D+05 1.392066119D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 76037.489 + 3.231031380D+07-1.484593923D+05 2.714865944D+02-3.089086939D-02 5.975436210D-06 +-6.152580540D-10 2.612704306D-14 0.000000000D+00 7.729189170D+05-1.773279813D+03 +C20H42_M n-Eicosane TRC 10/75 HF298=-455.8+/-3.1 kJ Prosen & Rossini 1945 + 2 T 7/07 C 20.00H 42.00 0.00 0.00 0.00 0 282.5474800 -455800.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 92466.400 +-2.515293741D+06 4.531767170D+04-2.835175824D+02 1.032527025D+00-1.267313524D-03 + 8.138069580D-07-2.139600017D-10 0.000000000D+00-2.731303980D+05 1.607751501D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 92466.400 + 5.215466620D+05-4.518854750D+04 1.661253843D+02 3.180483870D-03-3.047291599D-07 + 1.097374340D-11 1.409122339D-16 0.000000000D+00 1.584522626D+05-9.736424390D+02 +C21H12_M Sumanene HF298=535.3+/-9. kJ REF=Wan & Karton CP Letter 643,2016,34 + 3 T 1/16 C 21.00H 12.00 0.00 0.00 0.00 0 264.3199800 535300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35122.159 + 2.377649129D+03-1.898198170D+02 8.922078140D+00-6.136416660D-02 9.633514750D-04 +-2.538225191D-06 2.755976693D-09 0.000000000D+00 6.075500170D+04-5.643342490D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35122.159 +-6.928680270D+05 1.365375461D+04-1.053590532D+02 4.602177680D-01-5.449371590D-04 + 3.375274440D-07-8.556176080D-11 0.000000000D+00-5.906294800D+02 5.796989890D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35122.159 + 8.236759630D+06-5.225815670D+04 1.269701784D+02-9.755051290D-03 1.830923468D-06 +-1.842062655D-10 7.678359730D-15 0.000000000D+00 3.513575270D+05-7.988546160D+02 +C21H44_M n-Uneicosan TRC 10/75 HF298=-113.9 kcal REF=NIST 94 + 2 T 2/10 C 21.00H 44.00 0.00 0.00 0.00 0 296.5740600 -476557.600 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 97022.776 + 4.793360150D+05 1.148838770D+04-1.532431426D+02 8.492656040D-01-1.219018614D-03 + 9.341927840D-07-2.924576486D-10 0.000000000D+00-1.041607492D+05 8.251847760D+02 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 97022.776 +-9.894315400D+08 2.613237795D+06-2.603150095D+03 1.466672712D+00-4.122205270D-04 + 5.896533030D-08-3.366968930D-12 0.000000000D+00-1.703306040D+07 1.905400009D+04 +C22H14_M Pentacene HF298=387. kJ Slyden & Liebman Chem rev 2001 + 3 T11/05 C 22.00H 14.00 0.00 0.00 0.00 0 278.3465600 387000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41422.700 + 2.727918935D+03-1.951192939D+02 8.527648040D+00 9.565112230D-03 3.313000830D-04 +-8.068426610D-09-8.551811330D-10 0.000000000D+00 4.218912380D+04-5.551282450D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41422.700 +-6.415024880D+05 1.336594427D+04-1.053904338D+02 4.810774350D-01-5.749533710D-04 + 3.601091480D-07-9.219538180D-11 0.000000000D+00-1.730890311D+04 5.803109100D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41422.700 + 1.009299154D+07-5.867350000D+04 1.384762951D+02-1.019990677D-02 1.848517980D-06 +-1.798202770D-10 7.260455450D-15 0.000000000D+00 3.721928020D+05-8.710109120D+02 +C22H44O2_M Behenic acid n-C21H43COOH HF298=-845.3 kJ REF=NIST 94 est + 3 T 4/11 C 22.00H 44.00O 2.00 0.00 0.00 0 340.5835600 -845300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 82403.989 + 1.160022638D+03-7.349680820D+01 4.351069450D-02 5.059203890D-01-3.165629440D-03 + 1.116136478D-05-1.398491589D-08 0.000000000D+00-1.112799146D+05 2.333340248D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 82403.989 +-2.574058248D+06 4.519243680D+04-2.810104995D+02 1.009244271D+00-1.170034669D-03 + 7.288701150D-07-1.872977820D-10 0.000000000D+00-3.198765990D+05 1.588310452D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 82403.989 + 3.450231170D+07-1.567577785D+05 2.885757958D+02-2.871645827D-02 5.285459770D-06 +-5.207784880D-10 2.126218181D-14 0.000000000D+00 8.147270440D+05-1.883063115D+03 +C24CL12_M PerChloroCORONENE PM3 HF298=146.6 kJ ESTIMATED + 3 T 8/03 C 24.00CL 12.00 0.00 0.00 0.00 0 713.6892000 146600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 80263.828 +-2.931324989D+04 2.248326000D+03-5.962766600D+01 1.042239627D+00-5.363632480D-03 + 1.634035565D-05-2.067263912D-08 0.000000000D+00 9.247436940D+02 2.675464885D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 80263.828 +-1.087486467D+05 6.433080850D+02 7.871071130D+00 2.048673786D-01-1.886480271D-04 + 8.183111970D-08-1.294838999D-11 0.000000000D+00 3.660389610D+03-3.432487740D-02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 80263.828 +-3.510192490D+05-2.445877018D+04 1.241632401D+02-7.288682490D-03 1.621652143D-06 +-1.874692738D-10 8.760888230D-15 0.000000000D+00 1.210929848D+05-6.874539190D+02 +C24H12_M CORONENE AM1 HF298=307.5+/-10 kJ Chickos et al J Chem Thermo 34,(2002) + 3 T 8/03 C 24.00H 12.00 0.00 0.00 0.00 0 300.3520800 307500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38330.783 +-6.954094190D+02-2.833972449D+01 6.016401240D+00-1.049987188D-02 6.323878080D-04 +-1.328586862D-06 9.663161370D-10 0.000000000D+00 3.239197340D+04 4.954457850D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38330.783 +-6.172987910D+05 1.183957629D+04-8.904941200D+01 4.035587430D-01-4.334074440D-04 + 2.464788196D-07-5.813426080D-11 0.000000000D+00-2.056137947D+04 4.949891320D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38330.783 + 1.032704675D+07-6.219746880D+04 1.427143168D+02-1.232405258D-02 2.385475016D-06 +-2.471841636D-10 1.059037873D-14 0.000000000D+00 3.827786490D+05-9.088507370D+02 +C24H18_M 1,3,5 TriPhenyl-Benzen HF298=89.24 kcal + 3 T11/05 C 24.00H 18.00 0.00 0.00 0.00 0 306.3997200 373380.160 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51514.221 +-7.286038610D+03 4.252643860D+02-3.458608410D+00 1.973347332D-01-6.813293990D-04 + 2.478705331D-06-2.902222441D-09 0.000000000D+00 3.722410570D+04 4.917485910D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51514.221 +-1.050057385D+06 2.059157305D+04-1.483680719D+02 6.206169020D-01-7.555411330D-04 + 4.805638120D-07-1.244902040D-10 0.000000000D+00-5.350162540D+04 8.257931730D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 51514.221 + 1.241119090D+07-6.866346650D+04 1.580745647D+02-1.130250686D-02 1.981961970D-06 +-1.861728443D-10 7.249672290D-15 0.000000000D+00 4.288089680D+05-9.912784900D+02 +C24H20Pb_M TetraPhenylLead HF298=674+/-15 kJ REF=Simoes estim Webbook + 3 T 8/09 C 24.00H 20.00PB 1.00 0.00 0.00 0 515.6156000 674000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63101.818 +-1.356510477D+04 9.736731310D+02-2.081656881D+01 5.041052330D-01-2.501429298D-03 + 7.679542650D-06-8.762991560D-09 0.000000000D+00 7.033091930D+04 1.190942317D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63101.818 +-1.012909212D+06 1.934684037D+04-1.308042081D+02 5.746298070D-01-6.696520990D-04 + 4.142932280D-07-1.058675559D-10 0.000000000D+00-1.395833125D+04 7.463883760D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 63101.818 + 1.253177328D+07-7.493712430D+04 1.772986534D+02-1.700648070D-02 3.388433240D-06 +-3.576640640D-10 1.551252496D-14 0.000000000D+00 4.967314540D+05-1.102560197D+03 +C24H46O2_M Nervonic (cis-Tetracos-15-enoic) acid C23H45COOH HF298=-184.5 kcal NIST + 3 T 6/11 C 24.00H 46.00O 2.00 0.00 0.00 0 366.6208400 -771948.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 90476.916 + 1.295361910D+04-9.198339860D+02 2.466059188D+01 2.464845527D-01-1.540785673D-03 + 6.175421900D-06-7.895191490D-09 0.000000000D+00-1.007636064D+05-7.234349140D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 90476.916 +-2.681585612D+06 4.678516340D+04-2.868141961D+02 1.032100579D+00-1.179717222D-03 + 7.268648430D-07-1.853196296D-10 0.000000000D+00-3.196867400D+05 1.629892996D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 90476.916 + 3.625373930D+07-1.658961446D+05 3.069548342D+02-3.139414764D-02 5.860706990D-06 +-5.852327350D-10 2.419654733D-14 0.000000000D+00 8.759784570D+05-1.998078639D+03 +C24H48O2_M Lignoceric (n-Tetracosanoic) acid C23H47COOH HF298=-1034.2 kJ NIST 94 + 3 T 5/11 C 24.00H 48.00O 2.00 0.00 0.00 0 368.6367200 -886589.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 91170.799 + 1.721485859D+04-1.177317374D+03 2.809342335D+01 2.437679858D-01-1.621422872D-03 + 6.527041460D-06-8.360437680D-09 0.000000000D+00-1.137399371D+05-9.214474450D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 91170.799 +-2.809038527D+06 4.869186600D+04-2.959585719D+02 1.052200444D+00-1.198893410D-03 + 7.396118040D-07-1.890750890D-10 0.000000000D+00-3.427869550D+05 1.680830839D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 91170.799 + 3.971814310D+07-1.775519363D+05 3.193642540D+02-3.338538220D-02 6.216720280D-06 +-6.193476210D-10 2.555242558D-14 0.000000000D+00 9.355814160D+05-2.092149554D+03 +C25H20_M TetraPhenyl-Methane C(C6H5)4 HF298=393.+/-6.3 kJ Kanaan JCT 1972 + 3 T08/09 C 25.00H 20.00 0.00 0.00 0.00 0 320.4263000 393000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54782.582 +-1.541616470D+04 9.990118510D+02-1.776672898D+01 3.805785010D-01-1.777118257D-03 + 5.940609280D-06-7.419724270D-09 0.000000000D+00 3.735616480D+04 1.108136713D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54782.582 +-6.761515560D+05 1.370942690D+04-9.997596330D+01 4.726756910D-01-5.272058620D-04 + 3.175437250D-07-7.964020410D-11 0.000000000D+00-2.024506073D+04 5.703182900D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 54782.582 + 1.651343194D+07-8.432212840D+04 1.772413567D+02-1.564772121D-02 2.927162017D-06 +-2.936502034D-10 1.221107223D-14 0.000000000D+00 5.278847550D+05-1.124778291D+03 +C25H52_M n-Pentacosane Thergas/NIST 94 HF298=-558.56 kJ + 2 T 2/10 C 25.00H 52.00 0.00 0.00 0.00 0 352.6803800 -558560.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-7.034127040D+06 7.784538900D+04-3.500138530D+02 1.083306338D+00-1.149696114D-03 + 6.658752360D-07-1.626819355D-10 0.000000000D+00-4.691776970D+05 2.074326677D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 5.386129200D+07-2.067004428D+05 3.548065200D+02-5.765041310D-02 1.529184015D-05 +-2.127553017D-09 1.196910232D-13 0.000000000D+00 1.169059750D+06-2.308068134D+03 +C30H10_M Half-Buckminsterfullerene Yu Sumathi Green JACS 126(39),(2004),12685 + 3 T12/07 C 30.00H 10.00 0.00 0.00 0.00 0 370.4004000 1139303.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44673.594 + 7.267777650D+02-7.395278570D+01 5.634798580D+00-4.588844930D-03 6.906541830D-04 +-1.076640415D-06 2.551914999D-10 0.000000000D+00 1.318793962D+05 6.802939110D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44673.594 +-6.348410530D+05 1.376129774D+04-1.173665886D+02 5.599725050D-01-6.738017890D-04 + 4.180515320D-07-1.055812281D-10 0.000000000D+00 7.177082130D+04 6.302702930D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 44673.594 + 5.581568170D+06-5.016010370D+04 1.467588178D+02-9.371295850D-03 1.762147524D-06 +-1.776680039D-10 7.422186750D-15 0.000000000D+00 3.983387140D+05-9.104821710D+02 +C30H62_M n-Triacotane Thergas/NIST 94 est HF298=-662.05+/-10. kJ + 2 T 2/10 C 30.00H 62.00 0.00 0.00 0.00 0 422.8132800 -662050.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-8.553747210D+06 9.469739350D+04-4.258881560D+02 1.313416575D+00-1.397562301D-03 + 8.108396490D-07-1.983175970D-10 0.000000000D+00-5.684228960D+05 2.519339874D+03 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 6.455789860D+07-2.476088698D+05 4.252432910D+02-6.963718150D-02 1.850917481D-05 +-2.577572505D-09 1.450726751D-13 0.000000000D+00 1.401290025D+06-2.769276887D+03 +C32H13_M OVALENYL Radical HF298=158.59 kcal THERM Ovalene -Napht1 and Napht 2 + 3 T12/07 C 32.00H 13.00 0.00 0.00 0.00 0 397.4456200 663540.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50549.507 +-8.336850700D+02-1.094964218D+01 6.004048200D+00-1.558612807D-02 9.785543060D-04 +-2.201981797D-06 1.654524488D-09 0.000000000D+00 7.368471350D+04 1.019999673D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50549.507 +-7.807104280D+05 1.541550988D+04-1.227654018D+02 5.800778280D-01-6.728144650D-04 + 4.059824280D-07-1.002775210D-10 0.000000000D+00 5.364434000D+03 6.674871820D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50549.507 + 8.778121680D+06-6.399484760D+04 1.702678504D+02-1.233946797D-02 2.357029575D-06 +-2.412379903D-10 1.021990501D-14 0.000000000D+00 4.230871820D+05-1.066178252D+03 +C32H14_M Ovalene HF298=100.+/-3. kcal Yu Sumathi Green JACS 126(39),(2004),12685 + 3 T12/07 C 32.00H 14.00 0.00 0.00 0.00 0 398.4535600 418400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50580.083 +-1.293176543D+03 2.196721549D+01 5.041081860D+00-9.402658680D-04 8.595533980D-04 +-1.760090334D-06 1.086755118D-09 0.000000000D+00 4.409360870D+04 1.255757988D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50580.083 +-8.173248350D+05 1.619548767D+04-1.287540796D+02 5.990790010D-01-6.959561490D-04 + 4.212512440D-07-1.044033015D-10 0.000000000D+00-2.756862393D+04 6.978799040D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 50580.083 + 9.627283490D+06-6.741939720D+04 1.750337035D+02-1.284970385D-02 2.441095632D-06 +-2.485875055D-10 1.048351909D-14 0.000000000D+00 4.143368350D+05-1.101877759D+03 +C60(cr)_M Buckminsterfullerene -Footballene cristal HF298(cr)=2346.+/-12 kJ Kabo + 1 T 6/16 C 60.00 0.00 0.00 0.00 0.00 0 720.6420000 2346700.000 + 260.700 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 72520.000 + 9.079395810D+06-1.198219455D+05 6.034661560D+02-1.340474853D+00 2.303603869D-03 +-1.899350281D-06 5.976089250D-10 0.000000000D+00 8.581667050D+05-3.424880300D+03 +C60_M Buckminsterfullerene -Footballene HF298=2511.7+/-30 kJ Wan Karton 2016 + 3 T 6/16 C 60.00 0.00 0.00 0.00 0.00 0 720.6420000 2511700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 58426.278 + 4.939535950D+03-5.862914720D+02 3.017329891D+01-5.515606680D-01 5.247544160D-03 +-1.508531412D-05 1.652380868D-08 0.000000000D+00 2.966375072D+05-7.762127700D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 58426.278 +-1.050195696D+06 2.174494585D+04-1.963485499D+02 9.264371480D-01-1.090645913D-03 + 6.470717480D-07-1.555689715D-10 0.000000000D+00 2.004646280D+05 1.016913325D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 58426.278 +-6.523961490D+06-3.984531100D+04 2.074266760D+02-1.172263943D-02 2.588883742D-06 +-2.972431430D-10 1.380693976D-14 0.000000000D+00 4.520600450D+05-1.268157905D+03 +C70(cr)_M Fullerene -Footballene cristal HF298=2555+/-22 kJ Diky Kabo 2000 Rus CR + 1 T 6/16 C 70.00 0.00 0.00 0.00 0.00 0 840.7490000 2555000.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 77120.000 +-6.774865770D+05-9.793801990D+03 1.255879359D+02-2.897404068D-01 1.228880045D-03 +-1.388444869D-06 5.149845830D-10 0.000000000D+00 3.279005700D+05-6.547463480D+02 +C70_M FULLERENE, FOOTBALLENE HF298=2652+/-34 kJ Kolesov et al J Chem Thermo 2003 + 3 T 1/03 C 70.00 0.00 0.00 0.00 0.00 0 840.7490000 2652000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65411.012 +-2.523873455D+03 3.762648660D+01 1.013164685D+01-2.536314210D-01 3.255047920D-03 +-8.052923480D-06 7.066304250D-09 0.000000000D+00 3.107852356D+05 1.318890603D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65411.012 +-1.369565189D+06 2.748888688D+04-2.361616009D+02 1.064531120D+00-1.217396106D-03 + 7.030871040D-07-1.648539942D-10 0.000000000D+00 1.902868453D+05 1.231786442D+03 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 65411.012 +-6.212767350D+06-5.321113830D+04 2.473713773D+02-1.571900800D-02 3.478985130D-06 +-4.002268180D-10 1.862269589D-14 0.000000000D+00 5.354307000D+05-1.528372462D+03 +CaCO3(s)_M IVTANTHERMO MSU HF298=-1206.6 kJ + 1 T 6/14 CA 1.00C 1.00O 3.00 0.00 0.00 1 100.0869000 -1206600.000 + 298.150 1603.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14480.000 +-2.585492512D+05 1.798997740D+00 1.196610091D+01 3.275481690D-03-1.141687684D-08 + 5.726252370D-12-1.139607162D-15 0.000000000D+00-1.497104123D+05-5.957225970D+01 +CaCO3(liq) IVTANTHERMO MSU HF298=-1206.6 kJ + 1 T 6/14 CA 1.00C 1.00O 3.00 0.00 0.00 2 100.0869000 -1206600.000 + 1603.000 2000.000 5 -2.0 -1.0 0.0 1.0 2.0 0.0 0.0 0.0 14480.000 + 1.749072897D+06-3.887915240D+03 2.247792583D+01-1.193644549D-03 1.648796496D-07 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-1.267669579D+05-1.295369281D+02 +CaO(L)_M Liquid Gurvich,1996a pt1 p442 pt2 p348. + 1 tpis96 CA 1.00O 1.00 0.00 0.00 0.00 2 56.0774000 -634920.000 + 500.000 3172.000 5 0.0 1.0 -2.0 2.0 3.0 0.0 0.0 0.0 6750.499 + 7.174205094D+00-1.959947129D-03-1.459376440D+05 1.291116374D-06-2.077091735D-10 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-7.891575400D+04-3.658700958D+01 +HCL+_M Hydrochloric acid cation Hf298=1143.81+/-.005 kJ; REF=ATcT A 2005 + 2 T 1/09 H 1.00CL 1.00E -1.00 0.00 0.00 0 36.4600914 1143810.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8643.284 + 3.899233940D+04-5.745842790D+02 6.862021300D+00-9.740913440D-03 1.417687066D-05 +-9.121302060D-09 2.248032666D-12 0.000000000D+00 1.392512229D+05-1.521786751D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8643.284 + 5.866496710D+05-2.051351396D+03 5.521500100D+00-1.938100565D-04 2.763671675D-08 +-1.715090495D-12 2.072671097D-16 0.000000000D+00 1.494530752D+05-1.211120593D+01 +HOCL_M Karton Parthiban Martin JPC A 2009 HF298=-18.20+/-0.14 kcal + 3 T 3/09 H 1.00O 1.00CL 1.00 0.00 0.00 0 52.4600400 -76148.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10221.042 + 3.177976360D+02-1.775888891D+01 4.334763270D+00-1.814812279D-03-1.389025517D-05 + 1.660852533D-07-3.158940269D-10 0.000000000D+00-1.032614136D+04 4.055014060D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10221.042 +-1.674463913D+04 4.591694760D+02-4.447314340D-01 1.784648144D-02-2.428842802D-05 + 1.698094296D-08-4.696242190D-12 0.000000000D+00-1.230824479D+04 2.809849233D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10221.042 + 7.730621240D+05-2.665594429D+03 7.789166640D+00-2.819145177D-05-3.475605270D-08 + 7.201449150D-12-4.406983670D-16 0.000000000D+00 5.989822470D+03-2.127732072D+01 +HOCL+_M Hypochlorous acid cation HF298=996.91+/-3.1 kJ REF=ATcT C 2011 + 2 T 1/12 CL 1.00H 1.00O 1.00E -1.00 0.00 0 52.4594914 996910.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10092.827 + 5.824714950D+04-3.053041871D+02 2.780126429D+00 9.429664550D-03-1.230654178D-05 + 8.459759260D-09-2.303526427D-12 0.000000000D+00 1.206799755D+05 1.010620986D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10092.827 + 8.721372320D+05-3.161661229D+03 8.389263090D+00-3.244562500D-04 3.909862830D-08 +-1.965382163D-12 8.905870610D-18 0.000000000D+00 1.380323154D+05-2.526375388D+01 +HCLO2_M Karton Parthiban and Martin JPC A 2009 HF298=5.0+/-0.4 kcal + 3 T01/09 CL 1.00O 2.00H 1.00 0.00 0.00 0 68.4594400 20920.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12530.883 + 5.634603950D+02-5.914890500D+01 6.808994320D+00-4.240291320D-02 3.663548490D-04 +-1.251074834D-06 1.649990924D-09 0.000000000D+00 1.175787047D+03-9.224146070D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12530.883 +-3.009263526D+03 2.247458389D+02 7.592528370D-01 2.331030553D-02-3.280500110D-05 + 2.312244109D-08-6.410374300D-12 0.000000000D+00 2.101999371D+02 2.461110478D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12530.883 + 6.351006590D+05-2.569636619D+03 1.011927395D+01 6.180759330D-05-5.766535620D-08 + 1.006135496D-11-5.809718810D-16 0.000000000D+00 1.599580558D+04-2.954444968D+01 +HCLO3_M Karton Parthiban and Martin JPC A 2009 HF298=-2.6+/-0.3 kcal + 3 T12/08 H 1.00CL 1.00O 3.00 0.00 0.00 0 84.4588400 -10878.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14166.315 +-1.340777420D+03 4.066804740D+01 5.324435740D+00-4.502321590D-02 5.659682570D-04 +-2.236894345D-06 3.204185810D-09 0.000000000D+00-3.203275740D+03 7.574415260D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14166.315 +-1.955023953D+04 3.931715300D+02-4.302596750D-01 3.485088280D-02-4.758475800D-05 + 3.254659930D-08-8.821774690D-12 0.000000000D+00-4.674543790D+03 3.112911813D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14166.315 + 5.147090860D+05-2.899917267D+03 1.340135299D+01-5.784596850D-05-3.044579556D-08 + 6.890636290D-12-4.326616110D-16 0.000000000D+00 1.274954014D+04-4.766942970D+01 +HCLO4_M Karton Parthiban and Martin JPC A 2009 HF298=-0.1+/-1 kcal + 3 T12/08 CL 1.00O 4.00H 1.00 0.00 0.00 0 100.4582400 -418.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14532.454 + 3.651007630D+03-2.952026373D+02 1.396276159D+01-1.494743545D-01 1.157155490D-03 +-3.721452350D-06 4.599946980D-09 0.000000000D+00-8.992728320D+02-2.744174779D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14532.454 +-4.710938870D+03 2.801013029D+02-1.765413786D+00 4.557060390D-02-5.914630760D-05 + 3.851237780D-08-1.001130816D-11 0.000000000D+00-2.709966615D+03 3.579756730D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14532.454 + 3.764674820D+05-3.499543630D+03 1.673062574D+01-1.680506159D-04-8.300030590D-09 + 4.465979850D-12-3.224408800D-16 0.000000000D+00 1.606547339D+04-6.905472820D+01 +CLH2+_M Chloronium HClH+ Hf298=884.6+/-1.2 kJ REF=Ruscic ATcT D 2013 + 2 T12/14 CL 1.00H 2.00E -1.00 0.00 0.00 0 37.4680314 884600.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9948.657 + 6.151332350D+04-6.518708080D+02 6.750515920D+00-6.917878370D-03 1.217633697D-05 +-7.876408300D-09 1.846245792D-12 0.000000000D+00 1.085146611D+05-1.389761460D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9948.657 + 1.533499831D+06-5.530631490D+03 1.030730283D+01-1.116732620D-03 2.164582306D-07 +-2.239909900D-11 9.568107430D-16 0.000000000D+00 1.396227544D+05-4.458768280D+01 +CLI_M Iodine Chloride HF298=17.39+/-0.041 kJ ATcT A 2005 + 3 T 3/09 I 1.00CL 1.00 0.00 0.00 0.00 0 162.3571700 17390.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9549.442 +-1.423477783D+03 7.616928570D+01 2.258424795D+00 1.994530046D-03 1.017549410D-04 +-5.579398800D-07 9.068990900D-10 0.000000000D+00 6.726756320D+02 1.518299538D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9549.442 + 1.173881125D+04-3.016498736D+02 5.648946630D+00-2.388030167D-03 2.951800707D-06 +-1.890075248D-09 4.965602650D-13 0.000000000D+00 2.248904608D+03-2.773296142D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9549.442 +-7.308585330D+06 2.356595831D+04-2.566741551D+01 1.958773016D-02-6.721141370D-06 + 1.140159941D-09-6.741504640D-14 0.000000000D+00-1.470349837D+05 2.157515420D+02 +CLONO2_M Chloronitrate HF298=5.351 kcal Burcat G3B3 calc + 3 T07/07 CL 1.00N 1.00O 3.00 0.00 0.00 0 97.4576400 22388.584 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14868.557 + 1.135511842D+03-7.684999540D+01 5.520152520D+00-5.428935660D-03 1.056173381D-04 +-1.883500681D-07 1.483213531D-11 0.000000000D+00 1.159836598D+03 3.238720340D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14868.557 + 6.250592250D+04-8.542879480D+02 6.803280000D+00 1.728860218D-02-2.064518536D-05 + 1.231427109D-08-2.992443412D-12 0.000000000D+00 5.132400500D+03-9.225988070D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14868.557 +-2.048097203D+05-1.622853596D+03 1.417701392D+01-4.628485830D-04 1.012493244D-07 +-1.154207076D-11 5.331897050D-16 0.000000000D+00 7.243519480D+03-5.032556730D+01 +CLO_M HF298=101.700+/-0.03 Kj REF=ATcT C 2011 + 3 T04/12 CL 1.00O 1.00 0.00 0.00 0.00 0 51.4521000 101700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9432.194 +-1.705201060D+03 1.087002970D+02 9.848624760D-01 2.410666587D-02-7.345327550D-05 + 5.347082710D-08 1.100307866D-10 0.000000000D+00 1.073623745D+04 1.765517751D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9432.194 +-2.420039415D+03 1.375749367D+00 3.548859520D+00 3.153260811D-03-4.409713210D-06 + 3.075685606D-09-8.465222090D-13 0.000000000D+00 1.105070950D+04 6.513296960D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9432.194 +-5.555175000D+04 6.048968120D+00 4.481242010D+00 9.035380590D-05-1.812411304D-09 + 2.297752494D-13 1.582588381D-17 0.000000000D+00 1.069462344D+04 1.723208293D+00 +CLO2_M OCLO* Chlorine Dioxide HF298=23.67+/-0.16 kcal Karton Parthiban Martin + 3 T03/09 CL 1.00O 2.00 0.00 0.00 0.00 0 67.4515000 99035.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10788.128 + 3.071962183D+02-3.808679530D+01 5.596916710D+00-3.028558875D-02 2.674096882D-04 +-9.633356900D-07 1.357287091D-09 0.000000000D+00 1.071707136D+04 1.969317418D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10788.128 +-2.128073606D+04 5.385548500D+02-1.258861654D+00 2.369546467D-02-3.216598970D-05 + 2.167219453D-08-5.824282130D-12 0.000000000D+00 8.337540310D+03 3.402062580D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10788.128 +-2.432895286D+05-2.135375360D+02 7.125317050D+00-3.855553270D-05 6.374585300D-09 +-5.256339890D-13 1.640955719D-17 0.000000000D+00 1.032283197D+04-1.134232222D+01 +CLO2_M CLOO* HF298=24.30+/-0.32 kcal Karton Parthiban Martin JPC A 2009 + 3 T03/09 CL 1.00O 2.00 0.00 0.00 0.00 0 67.4515000 101671.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12229.639 + 1.826081660D+02 7.658659350D+00 3.060466446D+00 1.837673878D-02-2.976523801D-05 +-6.953424580D-08 2.100110273D-10 0.000000000D+00 1.075742307D+04 1.193571268D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12229.639 +-3.057998903D+04 2.714244468D+02 3.847700310D+00 5.250882890D-03-3.075189072D-06 +-5.292464750D-11 4.615142830D-13 0.000000000D+00 9.225610760D+03 1.068890078D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12229.639 + 1.864549991D+04-7.181208040D+02 7.556098520D+00-2.304570373D-04 5.256306710D-08 +-6.194977790D-12 2.939431750D-16 0.000000000D+00 1.418062203D+04-1.187554666D+01 +CLO3_M Chlorate radical HF298=44.3+/-0.4 kcal Karton Parthiban Martin 2009 + 3 T01/09 CL 1.00O 3.00 0.00 0.00 0.00 0 83.4509000 185351.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12388.218 + 6.652448560D+02-9.343735120D+01 8.156686740D+00-8.179656420D-02 7.380235400D-04 +-2.641739674D-06 3.613046020D-09 0.000000000D+00 2.104896248D+04-4.966283930D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12388.218 + 4.837326510D+04-5.112852430D+02 3.208817430D+00 2.466093855D-02-3.697822560D-05 + 2.647676295D-08-7.424700510D-12 0.000000000D+00 2.359291205D+04 8.297687990D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12388.218 +-4.285183610D+05-1.316772024D+02 1.004142524D+01 2.964576239D-06-4.305910870D-09 + 8.453691010D-13-5.286645380D-17 0.000000000D+00 1.879957013D+04-2.561897437D+01 +CLO4_M Perchlorate radical HF298=65.17+/-2. kcal Burcat G3B3 + 3 T 3/13 CL 1.00O 4.00 0.00 0.00 0.00 0 99.4503000 272671.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14726.611 +-3.223151000D+03 1.602970878D+02 2.189195199D+00-2.462231672D-02 5.690593980D-04 +-2.427195012D-06 3.537810520D-09 0.000000000D+00 3.043315381D+04 1.943808377D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14726.611 + 5.082502730D+04-8.824820350D+02 6.767901940D+00 2.243182861D-02-3.222825070D-05 + 2.214892270D-08-5.995843450D-12 0.000000000D+00 3.522204490D+04-1.185878843D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14726.611 +-4.407105480D+05-5.112941340D+02 1.335099663D+01-1.302306592D-04 2.692521744D-08 +-2.912716538D-12 1.283107698D-16 0.000000000D+00 3.045140833D+04-4.488835190D+01 +TCL_M Tritium Chloride (g) HF298=-23.285+/-2 kcal Burcat G3B3 + 2 T 9/10 T 1.00CL 1.00 0.00 0.00 0.00 0 38.469 -97424.440 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.565 +-2.027086892D+03-1.159707867D+01 4.053757980D+00-3.968890230D-03 1.057020989D-05 +-9.475169090D-09 2.976536918D-12 0.000000000D+00-1.276641432D+04 1.227365276D+00 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.565 + 8.056816980D+03-6.873145400D+02 4.849176920D+00-2.922189248D-05 5.408194680D-10 + 1.760205834D-12-1.770350243D-16 0.000000000D+00-9.104559170D+03-6.007501370D+00 +CL2+_M cation HF298=1114.07+/-0.2 kJ Ruscic ATcT C 2013 + 2 T 3/15 CL 2.00E -1.00 0.00 0.00 0.00 0 70.9048514 1114070.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9375.803 + 1.377721460D+05-2.051551575D+03 1.370149314D+01-1.833139973D-02 1.964014443D-05 +-1.097221981D-08 2.522754988D-12 0.000000000D+00 1.427187085D+05-5.198049760D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9375.803 +-6.271273270D+04 3.384001030D+02 4.251440590D+00 1.391353626D-04-2.162525684D-08 + 2.469664902D-12-1.141275048D-16 0.000000000D+00 1.305386320D+05 3.920699240D+00 +CL2-_M anion HF298=-235.88+/-1.8 kJ Ruscic ATcT C 2013 + 2 T 3/15 CL 2.00E 1.00 0.00 0.00 0.00 0 70.9059486 -235880.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10282.611 +-4.110727440D+03-1.986728047D+01 4.566881430D+00 2.379246384D-04 1.330927284D-07 +-7.578850490D-11 1.789083490D-14 0.000000000D+00-2.964349832D+04 5.653552370D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10282.611 +-6.619748750D+03-3.531162690D-01 4.500277070D+00 3.626956560D-04 2.617707510D-11 +-3.068993382D-15 1.447040632D-19 0.000000000D+00-2.974760026D+04 9.646746260D-01 +CL2O_M Cl-O-CL HF298=18.82+/-0.16 kcal Karton Parthiban Martin JPC A 2009 W4 + 3 T 7/09 CL 2.00O 1.00 0.00 0.00 0.00 0 86.9048000 78742.880 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11695.482 +-1.254027045D+03 9.594080780D+01 1.342013702D+00 3.134326336D-02-1.504198792D-04 + 5.452852650D-07-8.259728190D-10 0.000000000D+00 7.762767450D+03 1.903402784D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11695.482 + 7.192424840D+04-1.093254044D+03 9.019807290D+00-1.168188877D-03-1.253001432D-06 + 2.038428661D-09-7.766856600D-13 0.000000000D+00 1.331076873D+04-2.203907241D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11695.482 +-1.534656639D+05-2.594991795D+00 6.988198760D+00 9.471830330D-06-2.984987258D-09 + 4.284700560D-13-2.322169961D-17 0.000000000D+00 6.931646580D+03-8.344754900D+00 +CLCLO_M Burcat G3B3 2012 HF298=33.624+/-2. kcal + 3 T 4/12 CL 2.00O 1.00 0.00 0.00 0.00 0 86.9048000 140682.816 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12223.330 +-3.263644930D+03 2.390948745D+02-2.593004264D+00 7.992974820D-02-3.753737180D-04 + 9.146410400D-07-8.819726200D-10 0.000000000D+00 1.469378465D+04 3.556893500D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12223.330 +-1.334381831D+03-2.992664154D+01 4.203131900D+00 9.189725690D-03-1.325909840D-05 + 9.278623850D-09-2.560819701D-12 0.000000000D+00 1.552458918D+04 7.208104110D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12223.330 +-1.420911090D+05-6.003588940D+01 7.027248090D+00-4.876207060D-06-4.659015360D-11 + 1.134865093D-13-9.465053180D-18 0.000000000D+00 1.475278613D+04-7.382976800D+00 +CL2O2_M HF298=31.49+/-0.3 kcal Karton Parthiban Martin JPC A 113,2009,4802 + 3 T 3/13 CL 2.00O 2.00 0.00 0.00 0.00 0 102.9042000 131754.160 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14272.515 + 1.396287658D+03-8.290049710D+01 5.609813770D+00-1.511282999D-02 2.083659312D-04 +-6.199392020D-07 6.201372100D-10 0.000000000D+00 1.441464769D+04 2.852193600D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14272.515 + 1.171113479D+05-1.883186592D+03 1.369609665D+01-3.757772020D-03 3.441012260D-06 +-2.533937596D-09 7.710491060D-13 0.000000000D+00 2.302649612D+04-4.711767240D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14272.515 +-1.281654119D+06 2.524911529D+03 8.299419090D+00 3.744736460D-04-7.200637940D-08 + 5.330843530D-12-1.014695228D-16 0.000000000D+00-4.801358460D+03-9.159400640D+00 +CL2O7_M Boese & Martin J Mol Struct 789-1,(2006)310 HF298=65.9+/-2 kcal + 3 T03/07 CL 2.00O 7.00 0.00 0.00 0.00 0 182.9012000 275725.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22257.641 + 2.895676223D+03-1.839653810D+02 9.612940090D+00-6.825804940D-02 7.842295600D-04 +-2.547970603D-06 2.978365551D-09 0.000000000D+00 3.109206630D+04-5.021630810D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22257.641 +-1.434011578D+04 2.731702802D+02-1.369527747D+00 7.195648650D-02-8.965621160D-05 + 5.548899480D-08-1.380242756D-11 0.000000000D+00 2.945651734D+04 3.892631670D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22257.641 +-8.130608870D+05-2.632681739D+03 2.694256847D+01-7.722151300D-04 1.701143579D-07 +-1.948345564D-11 9.029387520D-16 0.000000000D+00 3.795731060D+04-1.170843957D+02 +Cr+_M cation HF298 252.440 kcal Gurvich Thermel 1992 + 2 T 5/16 CR 1.00E -1.00 0.00 0.00 0.00 0 51.9955514 1056208.960 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 8.233282110D+02-6.916400500D+00 2.519460248D+00-1.679566045D-05-1.401716047D-08 + 3.074192314D-11-1.331462925D-14 0.000000000D+00 1.263238222D+05 6.442475400D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 2.575081813D+06-8.394684700D+03 1.302449740D+01-6.268225130D-03 1.731959466D-06 +-1.740069385D-10 5.359741870D-15 0.000000000D+00 1.789248692D+05-6.778236730D+01 +CrCL_M HF298=129.9+/-2.7 kJ REF=Ebbinghaus C&F 101,(1995),311-338 + 2 A11/04 CR 1.00CL 1.00 0.00 0.00 0.00 0 87.4488000 129900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9389.000 +-1.563944072D+06 1.703092989D+04-7.118120800D+01 1.728973461D-01-2.148883444D-04 + 1.381417460D-07-3.597399784D-11 0.000000000D+00-7.147712880D+04 4.407821460D+02 + 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9389.000 +-3.226484010D+05 1.707239509D+01 5.523661370D+00-1.077335054D-03 3.328900720D-07 +-1.235314024D-11 1.240433739D-15 0.000000000D+00 1.317726761D+04-2.047909245D+00 +CrCL2_M HF298=-117.6+/-1.71 kJ Ebbinghouse C&F 101 1995 311 + 3 T 5/16 CR 1.00CL 2.00 0.00 0.00 0.00 0 122.9015000 -117600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13489.755 +-7.838574450D+02 1.236889941D+01 4.468210870D+00-6.920070210D-03 2.093092290D-04 +-9.836142950D-07 1.499100539D-09 0.000000000D+00-1.584554770D+04 6.247384860D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13489.755 + 2.535176650D+04-6.351097650D+02 9.334647090D+00-4.828369210D-03 5.713467120D-06 +-3.598758180D-09 9.333417920D-13 0.000000000D+00-1.305264487D+04-2.080776955D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13489.755 +-3.790179480D+04-4.169743130D+01 7.037839900D+00-1.745457687D-05 4.292497780D-09 +-5.343776260D-13 2.641635194D-17 0.000000000D+00-1.613353041D+04-7.302608400D+00 +CrO2CL2_M HF298=-519.2+/-4.2 kJ Ebbinghaus C&F 101,(1995),311-338 + 2 A12/04 CR 1.00CL 2.00O 2.00 0.00 0.00 0 154.9003000 -519200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18066.000 +-1.976046731D+05 8.276494510D+02 6.821971410D+00 1.193144208D-02-1.062131235D-05 + 4.895279740D-09-1.111690159D-12 0.000000000D+00-7.030302970D+04-6.975667050D-01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18066.000 +-1.083752828D+07 2.870715956D+04-1.671515199D+01 1.448861640D-02-3.485190010D-06 + 4.057870070D-10-1.795718506D-14 0.000000000D+00-2.527443311D+05 1.795484989D+02 +CrCL3(S)_M Crystal. Barin 1989 HF298=-556.472 kJ + 1 T 5/16 CR 1.00CL 3.00 0.00 0.00 0.00 1 158.3542000 -556472.000 + 298.150 1200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-1.178479335D+05-1.866613448D+01 1.196252802D+01 1.520840729D-03 1.761615857D-07 +-1.003731096D-10 2.292137771D-14 0.000000000D+00-7.085232130D+04-5.454893660D+01 +CrCL3_M trigonal planar HF298=-283.0+/-6.1 kJ Ebbinghouse C&F 101 1995 311 + 3 T 5/16 CR 1.00CL 3.00 0.00 0.00 0.00 0 158.3542000 -283000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17535.810 + 5.217715870D+03-4.251865040D+02 1.547016145D+01-1.131907714D-01 8.810829570D-04 +-3.029625675D-06 3.953738390D-09 0.000000000D+00-3.482460240D+04-3.667810180D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17535.810 + 5.778186040D+04-1.247749942D+03 1.432386870D+01-8.516884310D-03 9.684504740D-06 +-5.905459030D-09 1.491691804D-12 0.000000000D+00-3.070061377D+04-4.404960800D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17535.810 +-8.293345940D+04-6.781122400D+01 1.005975355D+01-2.705475811D-05 6.570696390D-09 +-8.108179690D-13 3.982434250D-17 0.000000000D+00-3.692471030D+04-1.873072862D+01 +CrCL4_M tetrahedral HF298=-396.5+/-13.8 kJ Ebbinghouse C&F 101 1995 311 + 3 T 5/16 CR 1.00CL 4.00 0.00 0.00 0.00 0 193.8069000 -396500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.708 + 1.030969020D+04-7.979936030D+02 2.462233638D+01-1.974056533D-01 1.444970027D-03 +-4.843412560D-06 6.236802360D-09 0.000000000D+00-4.778595720D+04-7.511405600D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.708 + 7.862572620D+04-1.731392388D+03 1.904034372D+01-1.196381649D-02 1.366556689D-05 +-8.363801060D-09 2.119027763D-12 0.000000000D+00-4.280956010D+04-6.821379900D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21750.708 +-1.142400743D+05-9.566047070D+01 1.308461455D+01-3.840524950D-05 9.342968980D-09 +-1.154286213D-12 5.674391910D-17 0.000000000D+00-5.142343100D+04-3.288888580D+01 +CrCL5_M trigonalBipyramid HF298=-389.6 kJ estim. Ebbinghouse C&F 101 1995 311 + 3 T 5/16 CR 1.00CL 5.00 0.00 0.00 0.00 0 229.2596000 -389600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26435.558 + 7.919199850D+03-6.080302440D+02 1.811195302D+01-9.024310480D-02 9.018663570D-04 +-3.517433640D-06 4.970071830D-09 0.000000000D+00-4.809221740D+04-4.961702680D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26435.558 + 5.809684730D+04-1.731390424D+03 2.243461788D+01-1.342206048D-02 1.598896869D-05 +-1.012388900D-08 2.636521309D-12 0.000000000D+00-4.301303260D+04-8.252197040D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26435.558 +-1.099127826D+05-1.176088958D+02 1.610720236D+01-4.958442180D-05 1.221589825D-08 +-1.522666734D-12 7.533921940D-17 0.000000000D+00-5.136519080D+04-4.538306600D+01 +CrCL6_M HF298=345.3+/50.? kJ REF=Ebbinghaus C&F 101,(1995),311-338 + 2 A12/04 CR 1.00CL 6.00 0.00 0.00 0.00 0 264.7123000 -345300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30878.000 +-2.230202809D+05 9.629667860D+02 1.440836593D+01 1.007195775D-02-1.166582330D-05 + 7.032569410D-09-1.761731990D-12 0.000000000D+00-5.241793810D+04-3.275404360D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30878.000 +-2.896015485D+05 3.112387481D+02 1.867350220D+01 1.721495643D-04-4.858506300D-08 + 6.980890950D-12-4.004861497D-16 0.000000000D+00-4.976605570D+04-5.690886080D+01 +CrO_M HF298=188.28+/-41.8 kJ JANAF 73 + 3 T03/10 CR 1.00O 1.00 0.00 0.00 0.00 0 67.9955000 188280.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8828.263 +-1.061604086D+02 9.373808490D+00 3.174210930D+00 5.664594990D-03-5.084835030D-05 + 2.149560799D-07-2.902570902D-10 0.000000000D+00 2.155493796D+04 9.971443150D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8828.263 + 4.090659020D+03 1.099092683D+02 1.472706650D+00 9.654833910D-03-1.393339986D-05 + 9.863271480D-09-2.755115465D-12 0.000000000D+00 2.126894649D+04 1.843725693D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8828.263 + 1.993810391D+05-9.228220560D+02 5.477131860D+00-4.310647670D-04 9.881727360D-08 +-5.019079710D-12-1.276219457D-16 0.000000000D+00 2.687528561D+04-4.488945250D+00 +CrO3-_M HF298=-738.9+/-2.8 kJ REF=Gustev JCP 115,(2001),7935 + 2 T07/09 CR 1.00O 3.00E 1.00 0.00 0.00 0 99.9948486 -738900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13423.739 + 4.297120610D+04-5.217153570D+02 4.668613780D+00 2.044170787D-02-3.148391559D-05 + 2.295560509D-08-6.523838960D-12 0.000000000D+00-8.781673030D+04 3.929014010D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13423.739 +-6.802593390D+05 5.063869540D+02 9.947236410D+00-4.134110360D-04 2.629323975D-07 +-4.613628780D-11 2.678938068D-15 0.000000000D+00-9.663005410D+04-2.438673234D+01 +Cr(OH)6_M Allendorf's database HF298=-243.+/-8 kcal estimated + 3 T10/11 CR 1.00O 6.00H 6.00 0.00 0.00 0 154.0401400 -1016712.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26811.734 + 5.295838060D+03-3.012129727D+02 1.003697229D+01-7.192223790D-02 9.729685190D-04 +-3.116824331D-06 3.608091140D-09 0.000000000D+00-1.244640882D+05-1.515911628D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26811.734 + 3.905107000D+05-5.648092530D+03 2.615920122D+01 4.690078350D-02-8.973159280D-05 + 7.504064020D-08-2.298527822D-11 0.000000000D+00-9.801994540D+04-1.320688252D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26811.734 + 3.722026860D+06-1.262673431D+04 3.797604110D+01 1.599071263D-03-6.335995040D-07 + 9.446625050D-11-5.099787660D-15 0.000000000D+00-5.120648660D+04-1.990198182D+02 +Cr2_M gas HF298=611.287 kJ Gurvich Thermel tables 1992 + 2 T 5/16 CR 2.00 0.00 0.00 0.00 0.00 0 103.9922000 611287.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9387.000 +-6.860848550D+04 7.131802250D+02 1.803441503D-01 1.243701112D-02-1.823123442D-05 + 1.315536431D-08-3.347033060D-12 0.000000000D+00 6.875707980D+04 2.555935729D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9387.000 + 1.302617640D+07-3.236915250D+04 3.166919530D+01-9.559236260D-03 2.355000888D-06 +-2.960962716D-10 1.313644240D-14 0.000000000D+00 2.857145486D+05-2.031459531D+02 +CuCL_M Chase,1998 p748. + 3 j 3/66 CU 1.00CL 1.00 0.00 0.00 0.00 0 98.9987000 91090.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9471.175 +-4.774243590D+02 1.088087651D+01 3.981345000D+00-1.944855571D-02 2.296060372D-04 +-9.313503270D-07 1.340127541D-09 0.000000000D+00 9.756297970D+03 7.078588310D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9471.175 + 1.592295715D+04-3.572140640D+02 5.824564140D+00-2.701451838D-03 3.279920830D-06 +-2.073982152D-09 5.395080760D-13 0.000000000D+00 1.140255719D+04-5.087975090D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9471.175 +-1.894426617D+04-2.405425170D+01 4.521885150D+00 4.618625750D-05 2.489930883D-09 +-3.102405347D-13 1.534611306D-17 0.000000000D+00 9.677121000D+03 2.561065326D+00 +CuF_M Chase,1998 p1013. + 3 j12/77 CU 1.00F 1.00 0.00 0.00 0.00 0 82.5444032 -12550.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9083.091 + 1.251461109D+03-8.410605050D+01 5.695961120D+00-2.770143791D-02 1.686521842D-04 +-4.222480580D-07 3.819537670D-10 0.000000000D+00-2.329521488D+03-1.750619574D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9083.091 + 3.553537890D+04-5.161278660D+02 5.657908460D+00-1.203114948D-03 4.859539020D-07 + 1.773347373D-10-1.429363327D-13 0.000000000D+00-8.754182460D+01-6.190533610D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9083.091 + 3.928562710D+05-1.099341239D+03 5.304996830D+00 4.192775250D-06-1.603155249D-07 + 5.663208000D-11-4.467861430D-15 0.000000000D+00 4.265637200D+03-5.035815270D+00 +CuF2_M Chase,1998 p1017. + 3 j12/77 CU 1.00F 2.00 0.00 0.00 0.00 0 101.5428064 -266940.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12055.910 + 2.585372862D+03-1.306781553D+02 5.765318990D+00 1.125129289D-03-6.168156090D-05 + 4.562771320D-07-8.583456830D-10 0.000000000D+00-3.307882980D+04-1.098876430D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12055.910 + 5.665640170D+04-7.629704990D+02 7.162535080D+00 3.471129070D-03-7.320146350D-06 + 6.081306220D-09-1.858196441D-12 0.000000000D+00-2.980445298D+04-1.168584559D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12055.910 +-1.510968984D+06 3.388694860D+03 4.295772390D+00 4.733973720D-04 2.434232474D-07 +-6.421904640D-11 4.213687990D-15 0.000000000D+00-5.704242870D+04 1.228375498D+01 +CuO_M Chase,1998 p1020. + 3 j12/77 CU 1.00O 1.00 0.00 0.00 0.00 0 79.5454000 306270.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.939 +-3.146451377D+03 2.373990135D+02-3.307358120D+00 8.987849520D-02-5.382478260D-04 + 1.637692170D-06-1.999371302D-09 0.000000000D+00 3.491915690D+04 3.442476240D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.939 + 3.255952970D+03-9.745679740D+01 4.447164590D+00 7.656271840D-04-1.327994134D-06 + 1.066755786D-09-3.213792630D-13 0.000000000D+00 3.605161880D+04 2.393482473D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.939 + 2.716920982D+05-6.793596010D+02 4.893336400D+00 1.869239490D-04-1.891898469D-07 + 5.683270440D-11-4.262394020D-15 0.000000000D+00 3.999233290D+04-8.695850400D-01 +Cu2_M Chase,1998 p1022. + 3 j 9/66 CU 2.00 0.00 0.00 0.00 0.00 0 127.0920000 485340.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.154 +-2.405821453D+03 1.879753339D+02-2.026812272D+00 7.298793380D-02-4.117865520D-04 + 1.191715693D-06-1.406361583D-09 0.000000000D+00 5.659550950D+04 3.001193067D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.154 +-2.257764898D+02-1.064061914D+02 4.934388950D+00-8.840057870D-04 1.218904673D-06 +-8.028661910D-10 2.155438446D-13 0.000000000D+00 5.753697360D+04 8.163177030D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.154 +-9.601821980D+04 3.469238070D+02 3.945217890D+00 5.234775320D-04-1.750723274D-07 + 3.279697320D-11-1.992149799D-15 0.000000000D+00 5.489436830D+04 7.120037870D+00 +Cu3CL3_M Chase,1998 p874. + 3 j 3/66 CU 3.00CL 3.00 0.00 0.00 0.00 0 296.9961000 -258570.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28723.690 +-8.350211250D+03 5.074172540D+02-8.770130240D+00 2.501951843D-01-1.230565859D-03 + 3.080712640D-06-3.150765985D-09 0.000000000D+00-3.625707660D+04 6.237671290D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28723.690 + 9.428859170D+03-9.461259250D+02 1.977216660D+01-8.292291220D-03 1.027672708D-05 +-6.706363430D-09 1.787758377D-12 0.000000000D+00-3.128126741D+04-6.204217240D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28723.690 +-6.578238250D+04-8.044724030D+01 1.607498891D+01-3.515504190D-05 8.737329770D-09 +-1.095682057D-12 5.444936140D-17 0.000000000D+00-3.566387850D+04-4.058620520D+01 +DI_M HF0=28.46+/-0.1 kJ From HI HF0=28.734+/-0.03 kJ Ruscic ATcT C 2011 + 3 T12/15 D 1.00I 1.00 0.00 0.00 0.00 0 128.9185720 26262.346 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8684.898 +-2.087877399D+02 1.406319338D+01 3.122679288D+00 5.156596020D-03-3.785943470D-05 + 1.415014390D-07-2.103228909D-10 0.000000000D+00 2.068660438D+03 7.102497630D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8684.898 +-2.949348269D+04 3.998766810D+02 1.682208508D+00 2.557052826D-03 1.813386822D-06 +-3.806368760D-09 1.538956524D-12 0.000000000D+00 1.569294559D+02 1.632677269D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8684.898 + 1.244416758D+05-9.632937810D+02 5.235829790D+00-3.022050039D-04 6.850522060D-08 +-8.039019920D-12 3.802430040D-16 0.000000000D+00 7.543080220D+03-6.656743570D+00 +DNO-_M anion HF298=67.66+/-8. REF=Burcat G3B3 + 2 T 1/12 N 1.00O 1.00D 1.00E 1.00 0.00 0 32.0207906 67660.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10039.215 +-6.964794370D+04 1.278088137D+03-4.491273770D+00 2.394656436D-02-2.484720923D-05 + 1.330116471D-08-2.933795336D-12 0.000000000D+00 1.091296390D+03 5.129143730D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10039.215 + 5.849068000D+04-1.720770526D+03 8.233935010D+00-4.808954750D-04 1.044140555D-07 +-1.182594650D-11 5.431428020D-16 0.000000000D+00 1.584751011D+04-2.389025304D+01 +DN3_M Azidic Acid d HF0=70.968+/-0.6 kcal REF=ATcT C 2011 from HN3 + 3 T12/15 D 1.00N 3.00 0.00 0.00 0.00 0 44.0343220 290761.531 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11121.126 + 2.455541724D+03-1.799473612D+02 9.205630110D+00-7.424258980D-02 5.255853280D-04 +-1.623257176D-06 1.976781868D-09 0.000000000D+00 3.419893070D+04-1.452904409D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11121.126 + 4.691718500D+04-6.045517830D+02 5.536341400D+00 5.733785670D-03-3.057275060D-06 + 1.058577561D-09-2.976692199D-13 0.000000000D+00 3.669177850D+04-5.618339470D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11121.126 + 7.512975800D+05-4.353243840D+03 1.287864372D+01-1.057321731D-03 2.197668085D-07 +-2.409693843D-11 1.080156116D-15 0.000000000D+00 5.846302910D+04-5.429487830D+01 +DOT_M Deuterium Tritium Water HF298=-61.804+/-2 kcal REF=Burcat G3B3 + 3 T 9/12 D 1.00O 1.00T 1.00 0.00 0.00 0 21.02955 -258587.936 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9968.387 + 3.673684840D+01-2.588604858D+00 4.075560280D+00-1.196569087D-03 1.111366804D-05 +-5.811482090D-08 1.335436305D-10 0.000000000D+00-3.229151320D+04 1.739287384D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9968.387 +-2.589291625D+03 1.015113947D+02 3.157573646D+00 1.813515135D-03 1.613891378D-06 +-1.296963171D-09 1.490752795D-13 0.000000000D+00-3.272165970D+04 6.580568790D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9968.387 + 1.208852381D+06-4.789018510D+03 9.961707460D+00-1.029344214D-03 2.044844403D-07 +-2.160678175D-11 9.395839460D-16 0.000000000D+00-2.929748093D+03-4.154605360D+01 +DS_M IUPAC Task Group for Selected Radicals + 3 T02/03 S 1.00D 1.00 0.00 0.00 0.00 0 34.0801020 140139.744 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8666.295 +-1.539559428D+02 1.050128590D+01 3.216567870D+00 3.918507030D-03-2.893874423D-05 + 1.096305041D-07-1.660683730D-10 0.000000000D+00 1.577635327D+04 5.016118310D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8666.295 +-5.716458130D+03 9.285021760D+00 4.114928250D+00-4.473639710D-03 1.134507130D-05 +-9.971466360D-09 3.104121310D-12 0.000000000D+00 1.567274601D+04 1.304729962D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8666.295 + 2.225673004D+05-1.265344575D+03 5.378395410D+00-2.779601670D-04 7.370836460D-08 +-9.359635200D-12 5.766725640D-16 0.000000000D+00 2.323185538D+04-9.688293840D+00 +DT_M Tritium Deutheride HF298=-3.455+/-2. kcal REF= Burcat G3B3 + 3 T12/10 T 1.00D 1.00 0.00 0.00 0.00 0 5.030151055 -14455.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8589.368 + 1.006661019D+02-5.433830320D+00 3.661267680D+00-2.319002401D-03 1.817470207D-05 +-7.096243600D-08 1.102847115D-10 0.000000000D+00-2.766787279D+03-2.702843456D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8589.368 + 1.771979301D+04-2.780823469D+02 5.183698600D+00-4.820528850D-03 6.562087270D-06 +-3.377415450D-09 5.742137420D-13 0.000000000D+00-1.477614493D+03-1.131595409D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8589.368 + 7.812718990D+05-2.529599286D+03 5.912514960D+00-3.761289760D-04 8.123343780D-08 +-7.919281580D-12 3.200197310D-16 0.000000000D+00 1.332053865D+04-2.040384494D+01 +N2D2_M cis Hf:Use NASA data for N2H2,H,&D. Chase,1998 p1044 6/77. + 3 g 6/01 N 2.00D 2.00 0.00 0.00 0.00 0 32.0416840 202857.330 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10308.037 +-2.399940286D+01 5.661644780D+00 3.701912170D+00 6.686652450D-03-7.208786370D-05 + 3.472000350D-07-4.863829910D-10 0.000000000D+00 2.314464021D+04 4.982392220D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10308.037 +-3.633597520D+04 8.446286860D+02-2.953508975D+00 2.293369706D-02-2.124650911D-05 + 1.110642386D-08-2.588542391D-12 0.000000000D+00 1.949200768D+04 4.042235700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10308.037 + 8.688501880D+05-5.279214660D+03 1.353694086D+01-1.312935472D-03 2.752278757D-07 +-3.038522963D-11 1.369584169D-15 0.000000000D+00 5.342437900D+04-6.261032940D+01 +N2D2O2_M NitroAmine-d2 ND2NO2 HF298=-2.994+/-2 kcal Burcat G3B3 + 3 T05/16 N 2.00D 2.00O 2.00 0.00 0.00 0 64.0404840 -12526.896 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.266 +-1.131704742D+03 6.293226090D+01 3.075171903D+00-5.796292340D-03 2.068660880D-04 +-7.745174140D-07 1.081521202D-09 0.000000000D+00-3.326806410D+03 1.314497428D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.266 + 7.272238560D+03 1.747318205D+02-9.632910560D-01 3.704152380D-02-4.217361610D-05 + 2.606614815D-08-6.776912420D-12 0.000000000D+00-3.512676440D+03 2.991974040D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.266 + 8.643284270D+05-6.439602750D+03 2.018966132D+01-1.518171906D-03 3.120295291D-07 +-3.389586470D-11 1.507663612D-15 0.000000000D+00 3.216892490D+04-9.806320200D+01 +HF+_M Hydrogen fluoride cation HF298=1281.847+/-0.16 kJ REF=ATcT A + 2 T 2/11 F 1.00H 1.00E -1.00 0.00 0.00 0 20.0057946 1281847.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.426 + 1.306736731D+04-1.979156732D+02 4.638170050D+00-3.032691072D-03 3.514899490D-06 +-1.090009269D-09-7.187539570D-14 0.000000000D+00 1.540644082D+05-4.220885120D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.426 + 6.162021710D+05-1.900475337D+03 5.022700920D+00 1.128110881D-04-9.464760680D-08 + 1.800281790D-11-9.485548800D-16 0.000000000D+00 1.653831206D+05-1.000592021D+01 +HOF_M HF298=-87.262+/-0.18 kJ ATcT C 2011 + 3 T 5/11 H 1.00O 1.00F 1.00 0.00 0.00 0 36.0057432 -87262.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10088.435 +-2.379777198D+02 1.806597933D+01 3.447798240D+00 8.620199590D-03-7.120189940D-05 + 2.833072291D-07-3.745800890D-10 0.000000000D+00-1.176454723D+04 6.517754870D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10088.435 +-4.264772490D+04 8.634337270D+02-2.542836574D+00 2.169468529D-02-2.781624993D-05 + 1.860383908D-08-4.990237990D-12 0.000000000D+00-1.555245280D+04 3.903018590D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10088.435 + 8.057107040D+05-2.926268204D+03 8.032456030D+00-1.364642553D-04-9.319376450D-09 + 4.167082050D-12-2.961191569D-16 0.000000000D+00 6.197474100D+03-2.450678068D+01 +HOF+_M Hypoflorous acid cation HF298=1145.29+/-0.87 kJ ATcT C 2011 + 2 T 1/12 F 1.00H 1.00O 1.00E -1.00 0.00 0 36.0051946 1145290.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9976.548 +-4.238032530D+04 9.351480030D+02-2.559355886D+00 1.870689205D-02-2.058003662D-05 + 1.230458608D-08-3.048908534D-12 0.000000000D+00 1.323662558D+05 4.049111290D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9976.548 + 8.999630050D+05-3.628469420D+03 8.939224260D+00-5.887080010D-04 1.033010296D-07 +-9.748687170D-12 3.826175520D-16 0.000000000D+00 1.585564510D+05-3.073432387D+01 +FH2+_M Fluoronium Hf298=778.39+/-1.2kJ REF=ATcT D 2013 + 2 T12/14 F 1.00H 2.00E -1.00 0.00 0.00 0 21.0137346 778390.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.688 +-8.202909450D+03 2.651321370D+02 2.036531635D+00 5.379824310D-03-5.651992520D-06 + 4.469020440D-09-1.416085369D-12 0.000000000D+00 9.127560020D+04 1.082975661D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.688 + 1.983862321D+06-5.972657450D+03 9.585940850D+00-5.864025160D-04 6.620195510D-08 +-2.681066143D-12-3.639145090D-17 0.000000000D+00 1.307191443D+05-4.231778720D+01 +IF_M JANAF 1965 HF298=-94.76 kJ + 3 T 7/14 I 1.00F 1.00 0.00 0.00 0.00 0 145.9028732 -94769.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9090.651 + 1.316091287D+03-8.926119010D+01 5.858374190D+00-3.024933009D-02 1.887140942D-04 +-4.949284220D-07 4.796319490D-10 0.000000000D+00-1.220308478D+04-1.215262168D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9090.651 + 3.546264940D+04-5.262889070D+02 5.787319800D+00-1.655629447D-03 1.055117870D-06 +-2.277430163D-10-2.897861247D-14 0.000000000D+00-9.941261620D+03-5.689998100D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9090.651 +-5.587040080D+04-6.755493420D+00 4.501650000D+00 5.143087760D-07-3.341096380D-10 + 5.960316930D-14-3.592753410D-18 0.000000000D+00-1.287473475D+04 2.453365390D+00 +FO2_M OFO ATcT C 2011 HF298=521.222+/-0.87 kJ + 3 T 6/11 F 1.00O 2.00 0.00 0.00 0.00 0 50.9972032 521222.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10538.382 + 1.017523457D+03-6.882092800D+01 5.805146450D+00-2.278418963D-02 1.374451791D-04 +-3.402858590D-07 3.906140670D-10 0.000000000D+00 6.164336920D+04-1.448655642D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10538.382 +-7.634724750D+04 1.655656709D+03-9.601717890D+00 4.996372050D-02-6.973711590D-05 + 4.742239640D-08-1.273645552D-11 0.000000000D+00 5.416934740D+04 7.786243530D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10538.382 +-7.466728910D+05 1.248930275D+03 6.101558010D+00 3.570153470D-04-7.950013460D-08 + 9.241468440D-12-4.350107220D-16 0.000000000D+00 5.149554450D+04-3.955563820D+00 +FO2+_M FOO+ ATcT C 2011 HF298=1218.85+/-6.44 + 2 T01/10 F 1.00O 2.00E -1.00 0.00 0.00 0 50.9966546 1218850.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10541.427 + 3.041228273D+03-5.031499520D+01 3.243965990D+00 7.598265150D-03-6.885631990D-06 + 3.064142458D-09-5.393083820D-13 0.000000000D+00 1.456401252D+05 9.173678780D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10541.427 + 1.163750867D+04-1.137152783D+03 7.816426530D+00-3.184635110D-04 6.919216820D-08 +-7.840731760D-12 3.602549670D-16 0.000000000D+00 1.508840221D+05-1.816590550D+01 +TF_M Tritium Fluoride (g) HF298=-67.391 kcal REF=Burcat G3B3 + 2 T 9/10 T 1.00F 1.00 0.00 0.00 0.00 0 22.01445 -281963.944 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8651.560 + 2.992527740D+04-4.582753200D+02 6.253895050D+00-8.160914060D-03 1.205596075D-05 +-7.559469140D-09 1.756453393D-12 0.000000000D+00-3.279511200D+04-1.301733061D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8651.560 +-5.007391220D+05 7.900414010D+02 2.740237375D+00 1.193301138D-03-3.550889100D-07 + 5.289741100D-11-3.073342760D-15 0.000000000D+00-4.052646250D+04 6.990877060D+00 +F2+_M ATcT A 2005 HF298=1520.777+/-0.175 kJ + 2 T01/10 F 2.00E -1.00 0.00 0.00 0.00 0 37.9962578 1520777.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9415.434 +-5.546783250D+04 7.985835310D+02-5.012175740D-01 1.184858797D-02-1.429147321D-05 + 8.846956370D-09-2.220523932D-12 0.000000000D+00 1.779029767D+05 2.760802093D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9415.434 +-4.315611110D+04-1.498646165D+02 4.605876060D+00 4.885429730D-06 8.619675090D-09 +-9.584145990D-13 4.329689630D-17 0.000000000D+00 1.822828614D+05-1.525005151D+00 +F2-_M HF298=-297.7+/-1.6 kJ Ruscic ATcT D 2013 thermal electron + 2 T12/15 F 2.00E 1.00 0.00 0.00 0.00 0 37.9973550 297700.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9571.628 + 2.021042435D+03-1.800410950D+02 5.081932450D+00-1.019877915D-03 1.100383981D-06 +-6.162265080D-10 1.435795888D-13 0.000000000D+00 3.535903660D+04-3.042331512D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9571.628 +-2.167178135D+04-4.125581190D+00 4.503206840D+00 3.409601170D-05 2.994033668D-10 +-3.497471320D-14 1.644677218D-18 0.000000000D+00 3.441326370D+04 4.459981610D-01 +F2H-_M FHF- ATcT C 2011 HF298=-720.37+/-2.30 kJ + 2 T01/12 F 2.00H 1.00E 1.00 0.00 0.00 0 39.0052950 -720370.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10418.075 +-5.414102660D+04 9.890940950D+02-3.020807273D+00 2.345712644D-02-2.677639112D-05 + 1.548340093D-08-3.634078150D-12 0.000000000D+00-9.239140880D+04 4.188776890D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10418.075 +-1.230670818D+05-8.700599060D+02 7.642919120D+00-2.557953451D-04 5.636056410D-08 +-6.452185790D-12 2.987257435D-16 0.000000000D+00-8.422368220D+04-1.911702432D+01 +F2O+_M FOF+ ATcT A 2005 HF298=1296.48+/-1.05 kJ + 2 T02/11 F 2.00O 1.00E -1.00 0.00 0.00 0 53.9956578 1296480.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10562.679 +-2.212026599D+04 6.110885690D+02-2.085143527D+00 2.582508243D-02-3.482478620D-05 + 2.334298518D-08-6.247688000D-12 0.000000000D+00 1.521122219D+05 3.753508010D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10562.679 +-2.566728004D+05-2.589997338D+02 7.158051620D+00-5.127870240D-05 9.122205540D-09 +-8.349500990D-13 3.053435188D-17 0.000000000D+00 1.545581204D+05-1.262326388D+01 +F2O-_M FOF- ATcT C 2011 HF298=-200.58+/-3.65 kJ + 2 T02/12 F 2.00O 1.00E 1.00 0.00 0.00 0 53.9967550 -200580.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13406.842 + 2.617038463D+04-5.859175320D+02 8.737899760D+00-2.952902359D-03 2.927904567D-06 +-1.576022862D-09 3.557939600D-13 0.000000000D+00-2.319487265D+04-1.826984379D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13406.842 +-5.709494560D+04-2.064644879D+01 7.015851070D+00-6.477901580D-06 1.455285703D-09 +-1.690254952D-13 7.912207370D-18 0.000000000D+00-2.628137899D+04-7.770252340D+00 +FOOF+_M equil ATcT D 2013 HF298=1295.2+/-4.5 kJ + 2 T 3/14 O 2.00F 2.00E -1.00 0.00 0.00 0 69.9950578 1295200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13475.078 + 1.236810558D+05-1.208075490D+03 7.359252900D+00 1.149906911D-02-1.620984757D-05 + 1.058051295D-08-2.698058418D-12 0.000000000D+00 1.604921404D+05-1.446845775D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13475.078 +-2.705161989D+05-5.741886610D+02 1.042955975D+01-1.723197299D-04 3.818478090D-08 +-4.389234630D-12 2.038236372D-16 0.000000000D+00 1.551751580D+05-2.883949007D+01 +FO3F_M FOOOF HF298=111.32+/-7.6 kJ REF=ATcT C 2011 + 3 T 8/12 F 2.00O 3.00 0.00 0.00 0.00 0 85.9950064 111320.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16347.174 + 3.810055800D+03-2.876951032D+02 1.126903624D+01-6.602957500D-02 4.922386380D-04 +-1.444709708D-06 1.686004042D-09 0.000000000D+00 1.233624993D+04-2.131375651D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16347.174 + 8.997102970D+04-1.071963995D+03 6.983436120D+00 2.521096426D-02-3.963931820D-05 + 2.914642962D-08-8.320009250D-12 0.000000000D+00 1.689190503D+04-1.231472140D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16347.174 +-5.245468020D+05-8.856526350D+01 1.299507193D+01 2.642172262D-05-1.041445198D-08 + 1.635428061D-12-9.298765270D-17 0.000000000D+00 8.477525590D+03-4.016044760D+01 +F3-_M cation Hf298=-370.48+/-3.2 kJ REF=ATcT C 2011 + 2 T 7/14 F 3.00E 1.00 0.00 0.00 0.00 0 56.9957582 -370480.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12253.960 + 3.946959140D+04-8.999764330D+02 9.745730620D+00-4.769478070D-03 4.812555770D-06 +-2.627042219D-09 5.998310590D-13 0.000000000D+00-4.202947520D+04-2.289780298D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12253.960 +-8.542127560D+04-2.797026578D+01 7.021539480D+00-8.823243170D-06 1.985804663D-09 +-2.309774320D-13 1.082482250D-17 0.000000000D+00-4.676732300D+04-6.351215030D+00 +FeO2_M average OFeO CyFe(O2) FeOO HF0=77+/-10. kJ Smirnov Russ JPC B 7,2013.185 + 3 T 7/13 FE 1.00O 2.00 0.00 0.00 0.00 0 87.8438000 75553.464 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11740.568 + 8.271174930D+02-9.095282550D+00 2.566119013D+00 4.075155840D-02-3.062034320D-04 + 1.124736946D-06-1.517924830D-09 0.000000000D+00 7.759923300D+03 1.271036453D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11740.568 + 1.129713095D+04 7.308671600D+01 1.831928413D+00 1.697844503D-02-2.492047166D-05 + 1.775176927D-08-4.977367590D-12 0.000000000D+00 7.595024990D+03 1.861786945D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11740.568 +-2.311532052D+05-3.099626431D+00 6.961261250D+00 2.963692776D-05-9.197590210D-09 + 1.310255529D-12-7.069168530D-17 0.000000000D+00 6.362319820D+03-7.846051520D+00 +GeCL2_M singlet Wang & Zhang JPC A 108,(2004),10346-353. HF298=-166.9 kJ + 3 A 1/05 GE 1.00CL 2.00 0.00 0.00 0.00 0 143.5154000 -166900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.060 +-6.443369600D+02 2.211654282D+01 3.746301170D+00-1.543355479D-03 2.085569256D-04 +-1.077054775D-06 1.717158313D-09 0.000000000D+00-2.176290571D+04 1.171865866D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.060 + 2.130446197D+04-6.210828380D+02 9.375389520D+00-5.063281510D-03 6.131634470D-06 +-3.931736140D-09 1.034015320D-12 0.000000000D+00-1.908032290D+04-1.847039550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.060 +-3.472463640D+04-4.594880270D+01 7.042321650D+00-1.969935890D-05 4.873417180D-09 +-6.091993000D-13 3.020479735D-17 0.000000000D+00-2.203169140D+04-4.839095120D+00 +GeCL2_M triplet Wang & Zhang JPC A 108,(2004),10346-353. HF298=102.3 kJ + 3 A 1/05 GE 1.00CL 2.00 0.00 0.00 0.00 0 143.5154000 102300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13592.644 +-2.190094319D+03 9.527521750D+01 2.712904426D+00 9.524835510D-03 1.453827797D-04 +-8.988119950D-07 1.519257976D-09 0.000000000D+00 1.030745811D+04 1.755031492D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13592.644 + 1.875234626D+04-5.607550430D+02 9.156019680D+00-4.614089430D-03 5.604687840D-06 +-3.602255190D-09 9.490875670D-13 0.000000000D+00 1.299401174D+04-1.576228091D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13592.644 +-3.109360300D+04-4.222251260D+01 7.038955820D+00-1.815127685D-05 4.493440810D-09 +-5.619597030D-13 2.787188277D-17 0.000000000D+00 1.033748484D+04-3.403652730D+00 +GeCL3_M Wang & Zhang JPC A 108,(2004),10346-353. + 3 A 1/05 GE 1.00CL 3.00 0.00 0.00 0.00 0 178.9681000 -234400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17700.309 + 1.993164289D+03-1.791040134D+02 8.420519160D+00-3.183078450D-02 4.612458820D-04 +-2.009379050D-06 3.006547255D-09 0.000000000D+00-2.976518473D+04-7.022555240D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17700.309 + 3.109623418D+04-9.664892410D+02 1.368146505D+01-7.823656330D-03 9.453058090D-06 +-6.051102000D-09 1.589285443D-12 0.000000000D+00-2.638441730D+04-3.837564780D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17700.309 +-5.704616110D+04-7.063336340D+01 1.006496933D+01-3.021651190D-05 7.471310620D-09 +-9.336109770D-13 4.627758550D-17 0.000000000D+00-3.098730240D+04-1.723205513D+01 +GeCL4_M Wang & Zhang JPC A 108,(2004),10346-353. HF298=500.9+/-5 kJ + 3 A 1/05 GE 1.00CL 4.00 0.00 0.00 0.00 0 214.4208000 -500400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21149.662 + 1.003597109D+04-6.660737230D+02 1.864448909D+01-1.232065231D-01 1.011301916D-03 +-3.576397210D-06 4.737079300D-09 0.000000000D+00-6.052075170D+04-5.239369310D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21149.662 + 6.907038690D+04-1.714292277D+03 1.919338745D+01-1.262863103D-02 1.477364880D-05 +-9.220288530D-09 2.373619557D-12 0.000000000D+00-5.545956340D+04-6.960869600D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21149.662 +-1.086322169D+05-1.059185691D+02 1.309539027D+01-4.379337450D-05 1.073602083D-08 +-1.333605550D-12 6.581999430D-17 0.000000000D+00-6.385099670D+04-3.364867920D+01 +GeH3CL_M Wang & Zhang JPC A 108,(2004),10346-353. + 3 A 1/05 GE 1.00H 3.00CL 1.00 0.00 0.00 0 111.0865200 57700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11995.393 + 2.184787150D+03-1.620960793D+02 8.768885430D+00-6.899433140D-02 4.822067850D-04 +-1.317463960D-06 1.416678151D-09 0.000000000D+00 6.004478980D+03-1.033500031D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11995.393 + 1.622887659D+05-2.253499701D+03 1.320144303D+01-6.076545300D-03 1.320333827D-05 +-9.829638930D-09 2.532605529D-12 0.000000000D+00 1.655917921D+04-4.840067050D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11995.393 + 7.678812180D+05-5.382100110D+03 1.667650224D+01-1.384488635D-03 2.933705728D-07 +-3.265490270D-11 1.481260411D-15 0.000000000D+00 3.531559150D+04-7.610128640D+01 +GeH4_M Wang & Zhang JPC A 108,(2004),10346-353. + 3 A 1/05 GE 1.00H 4.00 0.00 0.00 0.00 0 76.6417600 90300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10747.508 +-3.156788902D+02 3.403778100D+01 2.647293383D+00 2.592076116D-02-2.519498956D-04 + 1.138926426D-06-1.639566166D-09 0.000000000D+00 9.472510740D+03 7.812066350D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10747.508 + 1.049104471D+05-1.052376243D+03 5.458520110D+00 8.228255340D-03-1.204064419D-06 +-1.741095174D-09 5.577895180D-13 0.000000000D+00 1.522905596D+04-1.029013357D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10747.508 + 1.060382381D+06-7.057102240D+03 1.781872709D+01-1.813156135D-03 3.838377570D-07 +-4.268369810D-11 1.934429875D-15 0.000000000D+00 4.948147180D+04-9.237812160D+01 +GeS(s)_M HF298=-61.195+/-1.2 kJ REF=O'Hare & Curtis JCT 27,(1995),643 + 1 T10/12 GE 1.00S 1.00 0.00 0.00 0.00 0 104.6760000 -61195.000 + 200.000 930.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-4.311931830D+04 1.199956960D+02 5.537642810D+00-4.071914220D-05 4.648669880D-06 +-4.700175100D-09 1.699930118D-12 0.000000000D+00-9.870157730D+03-2.349763384D+01 +GeS(g)_M HF298=106.09+/-3. kJ REF=O'Hare & Curtis JCT 27,(1995),643 + 3 T10/12 GE 1.00S 1.00 0.00 0.00 0.00 0 104.6760000 106900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9139.741 + 1.474923615D+03-1.026680174D+02 6.301431140D+00-3.743620250D-02 2.472090421D-04 +-7.098780370D-07 7.745509220D-10 0.000000000D+00 1.208633092D+04-2.302341578D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9139.741 + 3.421047800D+04-5.310850490D+02 5.956878860D+00-2.206812457D-03 1.945205879D-06 +-8.844303550D-10 1.604034649D-13 0.000000000D+00 1.430422120D+04-5.931179660D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9139.741 +-1.640259055D+05 3.923976240D+02 3.944958910D+00 4.197595720D-04-1.417701557D-07 + 2.445085905D-11-1.400097548D-15 0.000000000D+00 8.926225530D+03 6.945441940D+00 +GeS2_M linear HF298=112.+/-20. kJ O'Hare & Curtis JCT 27,(1995),643 + 3 T10/12 GE 1.00S 2.00 0.00 0.00 0.00 0 136.7420000 112000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13285.564 + 5.396954280D+03-3.883225120D+02 1.297789038D+01-8.678403970D-02 5.625723190D-04 +-1.683769438D-06 1.967990086D-09 0.000000000D+00 1.312319164D+04-3.093033441D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13285.564 + 5.457421130D+04-9.406483810D+02 9.921720270D+00-3.426057140D-03 2.652351663D-06 +-1.000215944D-09 1.253518729D-13 0.000000000D+00 1.618550561D+04-2.605812476D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13285.564 +-1.003484747D+05-2.207927103D+01 7.512765680D+00-3.819226710D-06 6.024240830D-10 +-4.578293130D-14 1.214821082D-18 0.000000000D+00 1.104211194D+04-1.097496388D+01 +HNO+_M HF298=1095.7+/-0.68 kJ REF=ATcT C 2011 + 2 T 1/12 N 1.00O 1.00H 1.00E -1.00 0.00 0 31.0135314 1095750.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.526 + 2.146041010D+04-1.879111393D+02 4.529764770D+00-1.619647069D-03 7.033938790D-06 +-5.714841630D-09 1.544948261D-12 0.000000000D+00 1.316001613D+05 7.969838250D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.526 + 1.103311984D+06-4.470382740D+03 9.765218870D+00-9.626998710D-04 1.916788400D-07 +-2.029904113D-11 8.843985720D-16 0.000000000D+00 1.578662815D+05-3.785777980D+01 +HNO-_M HF298=70.91+/-1.13 kJ REF=ATcT C 2011 + 2 T 1/12 N 1.00O 1.00H 1.00E 1.00 0.00 0 31.0146286 70910.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9978.629 +-5.852811900D+04 1.012034005D+03-2.220143057D+00 1.582999169D-02-1.405899341D-05 + 6.766039690D-09-1.400929936D-12 0.000000000D+00 2.635841041D+03 3.904971720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9978.629 + 5.788111000D+05-3.179634600D+03 9.095441620D+00-7.677353740D-04 1.592313425D-07 +-1.742245321D-11 7.792520710D-16 0.000000000D+00 2.588759551D+04-3.158923015D+01 +HNO2_M equil HONO Nitrous acid ATcT C 2011 HF298=-78.7+/-0.08 kJ + 3 T 9/11 H 1.00N 1.00O 2.00 0.00 0.00 0 47.0134800 -78700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11597.285 + 7.097055140D+03-4.922333300D+02 1.639389295D+01-1.354684682D-01 7.609100230D-04 +-1.987726102D-06 2.060423489D-09 0.000000000D+00-9.268166060D+03-4.439218720D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11597.285 + 7.415807090D+03 1.377416033D+02 8.416105020D-01 1.971482420D-02-2.296703417D-05 + 1.418182413D-08-3.576901020D-12 0.000000000D+00-1.117591712D+04 2.129066173D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11597.285 + 8.392634310D+05-3.888060440D+03 1.177167751D+01-4.382484830D-04 5.849807950D-08 +-3.723289290D-12 7.425071780D-17 0.000000000D+00 1.176746952D+04-4.534686600D+01 +HONO_M trans HONO Nitrous acid HF298=-79.19+/-0.077 kJ ATcT D + 3 T 2/14 H 1.00N 1.00O 2.00 0.00 0.00 0 47.0134800 -79190.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10912.255 + 2.113798191D+03-1.400579984D+02 7.571244490D+00-4.313935630D-02 2.386761596D-04 +-4.530671300D-07 2.194529232D-10 0.000000000D+00-1.038045010D+04-7.950838130D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10912.255 + 2.133688268D+04-1.330413210D+02 2.161474269D+00 1.577555685D-02-1.731862231D-05 + 1.017946902D-08-2.456090064D-12 0.000000000D+00-9.906299190D+03 1.317756569D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10912.255 + 8.656505070D+05-3.934794580D+03 1.159600565D+01-3.249351400D-04 2.814944576D-08 + 1.222436559D-13-1.147985546D-16 0.000000000D+00 1.208669457D+04-4.516723680D+01 +HNO2+_M Nitrous acid trans & equil HF298=983.44 +/-1.58 kJ ATcT C 2011 . + 2 T 9/11 N 1.00H 1.00O 2.00E -1.00 0.00 0 47.0129314 983440.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10748.241 + 1.103831809D+04 1.100882725D+02 7.412309630D-01 1.796924612D-02-1.885086880D-05 + 1.073700910D-08-2.550771559D-12 0.000000000D+00 1.168166123D+05 2.178753586D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10748.241 + 9.803485590D+05-4.585903240D+03 1.235374343D+01-6.870879860D-04 1.160127177D-07 +-1.053940394D-11 3.983177960D-16 0.000000000D+00 1.437946966D+05-5.052257780D+01 +HNO2-_M Nitrous acid trans HF298=-116.90 +/-1.88 kJ ATcT C 2011 . + 2 T 9/11 N 1.00H 1.00O 2.00E 1.00 0.00 0 47.0140286 -116900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13224.344 + 3.131224130D+03-5.760763290D+01 4.344291670D+00 1.147988586D-02-1.355600257D-05 + 8.567621800D-09-2.184693128D-12 0.000000000D+00-1.542265984D+04 4.841620230D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13224.344 + 8.583259840D+05-3.251356140D+03 1.115998721D+01-1.708463467D-04-2.579057845D-09 + 3.348782040D-12-2.531673494D-16 0.000000000D+00 3.690211020D+03-3.782301960D+01 +HNO2+_M Nitrous acid cis HF298=1014.71 +/-1.76 kJ ATcT C 2011 . + 2 T 9/11 N 1.00H 1.00O 2.00E -1.00 0.00 0 47.0129314 1014710.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10828.425 +-1.996785448D+04 4.267749060D+02-2.913329929D-01 1.949002930D-02-1.986509633D-05 + 1.102312133D-08-2.568698700D-12 0.000000000D+00 1.189178281D+05 2.823946001D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10828.425 + 9.709522320D+05-4.655053640D+03 1.254080499D+01-7.914631850D-04 1.429303469D-07 +-1.390388924D-11 5.627767520D-16 0.000000000D+00 1.478974462D+05-5.167400520D+01 +HNO2-_M Nitrous acid cis HF298=-118.54 +/-1.87 kJ ATcT C 2011 . + 2 T 9/11 N 1.00H 1.00O 2.00E 1.00 0.00 0 47.0140286 -118540.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12493.804 +-9.854669170D+03 1.669186736D+02 2.427529125D+00 1.657069982D-02-2.002225982D-05 + 1.263070074D-08-3.202122850D-12 0.000000000D+00-1.654792874D+04 1.445844333D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12493.804 + 8.076978290D+05-3.237204880D+03 1.116587460D+01-1.768556236D-04-7.651761830D-10 + 3.105029849D-12-2.407508445D-16 0.000000000D+00 3.262599420D+03-3.875371990D+01 +HNO3_M NITRIC ACID DOROFEEVA et al JPCRD 32 (2003), 879. HF298=-134.3 kJ + 3 T 8/03 H 1.00N 1.00O 3.00 0.00 0.00 0 63.0128800 -134300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11866.000 + 3.896390790D+03-2.672567061D+02 1.124681780D+01-9.695005260D-02 6.376184300D-04 +-1.744244584D-06 1.858474449D-09 0.000000000D+00-1.672129609D+04-2.055112260D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11866.000 + 1.357944536D+04 6.147355410D+01-3.012491167D-01 2.970185124D-02-3.189407280D-05 + 1.726915160D-08-3.807611860D-12 0.000000000D+00-1.743807552D+04 2.650630251D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11866.000 +-9.937687770D+04-2.720152239D+03 1.449411507D+01-7.836990890D-04 1.706976852D-07 +-1.935111600D-11 8.886380460D-16 0.000000000D+00-5.016661870D+03-5.927068230D+01 +HNO3+_M HF298=1026.247 +/-0.692 kJ ATcT A 2005 . + 2 T 3/10 N 1.00H 1.00O 3.00E -1.00 0.00 0 63.0123314 1026247.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12445.593 + 3.826674540D+04-3.543643520D+02 1.917089628D+00 2.898530572D-02-3.930548510D-05 + 2.679892050D-08-7.264321860D-12 0.000000000D+00 1.240136575D+05 1.519536056D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12445.593 + 5.369011270D+05-3.419450850D+03 1.400762374D+01-3.480064170D-04 4.003334480D-08 +-1.669241951D-12-2.043167366D-17 0.000000000D+00 1.403933956D+05-5.436085210D+01 +HNO4_M HOONO2 PeroxyNitric Acid HF298=-13.605+/-2 kcal Burcat G3B3 + 3 T 2/16 H 1.00N 1.00O 4.00 0.00 0.00 0 79.0122800 -56923.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15218.585 +-1.255465665D+03 8.239983900D+01 1.651853953D+00 3.116350581D-02-3.112575661D-05 + 4.302103420D-09 2.300955704D-11 0.000000000D+00-8.941231860D+03 1.855989315D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15218.585 + 2.766405853D+03 1.560990860D+01 1.996786096D+00 3.089346848D-02-3.462728570D-05 + 2.018315935D-08-4.808627980D-12 0.000000000D+00-8.626068590D+03 1.654147277D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15218.585 + 7.648178580D+05-4.946120580D+03 1.839912837D+01-6.565079950D-04 1.028183871D-07 +-8.550474200D-12 2.910003234D-16 0.000000000D+00 1.829249111D+04-8.162933380D+01 +HNO4+_M HOONO2+ cation HF298=919.648+/-8. kJ Burcat G3B3 thermal electron + 2 T 2/16 O 4.00H 1.00N 1.00E -1.00 0.00 0 79.0117314 919648.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17462.082 +-6.481125390D+04 5.723202560D+02 3.126476742D+00 2.333696972D-02-2.275519144D-05 + 1.218947428D-08-2.770740529D-12 0.000000000D+00 1.053382183D+05 1.647281894D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17462.082 + 1.222259408D+06-6.023516410D+03 1.929833949D+01-1.032550526D-03 1.875821588D-07 +-1.836447398D-11 7.481340440D-16 0.000000000D+00 1.430506826D+05-8.491621180D+01 +OH_M HYDROXYL RADICAL IUPAC Task Group 2003 B. Ruscic et al JPCRD + 2 IU3/03 O 1.00H 1.00 0.00 0.00 0.00 0 17.0073400 37300.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8813.000 +-2.511760119D+03 1.002006472D+02 3.011762224D+00 1.634983432D-03-3.308462450D-06 + 3.424029200D-09-1.169850479D-12 0.000000000D+00 2.959215595D+03 4.892238240D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8813.000 + 1.015060999D+06-2.503983925D+03 5.110686670D+00 1.333625308D-04-8.357298310D-08 + 2.015935847D-11-1.561827375D-15 0.000000000D+00 2.016009065D+04-1.097028908D+01 +OH_M A 2Sigma+ (excited) HF298=430.50 kJ Ruscic ATcT calc. 04/06 + 3 ATcT A O 1.00H 1.00 0.00 0.00 0.00 0 17.0073400 430501.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13886.528 + 1.019128551D+02-5.981416110D+00 3.664053580D+00-2.271561631D-03 1.720844793D-05 +-6.600222690D-08 1.013341451D-10 0.000000000D+00 5.075189370D+04 9.485484500D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13886.528 + 1.136629678D+04-1.681651746D+02 4.434865030D+00-2.324476340D-03 2.332333079D-06 +-1.519400783D-10-3.389877730D-13 0.000000000D+00 5.153424930D+04-3.632395500D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13886.528 + 8.726462890D+05-2.589039648D+03 5.705326720D+00-2.415934037D-04 5.051031880D-08 +-2.922181479D-12 6.693156220D-17 0.000000000D+00 6.746197670D+04-1.547507630D+01 +HPO_M HF298=-22.4+/-1 kcal Haworth & Bacskay JCP 117,(2002),11175 + 3 T11/12 H 1.00P 1.00O 1.00 0.00 0.00 0 47.9811010 -93721.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10065.343 +-2.815803206D+02 1.980911501D+01 3.444986080D+00 7.842085220D-03-5.764087970D-05 + 1.978796879D-07-2.038549684D-10 0.000000000D+00-1.254569732D+04 7.666444450D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10065.343 +-4.364315380D+04 8.724729350D+02-2.338516493D+00 1.926581000D-02-2.043714551D-05 + 1.157841277D-08-2.768288128D-12 0.000000000D+00-1.638952169D+04 3.941812510D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10065.343 + 3.252921740D+05-2.280568727D+03 8.426246100D+00-3.277924480D-04-3.724176440D-08 + 2.525186984D-11-2.084780393D-15 0.000000000D+00 3.269740900D+02-2.535764115D+01 +S-OH_M HF298=-1.6+/-0.5 kcal REF=Denis Chem Phys Letter 402,(2005),289 + 3 T04/07 S 1.00O 1.00H 1.00 0.00 0.00 0 49.0733400 -6694.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10148.569 +-1.098992941D+02 1.032863392D+01 3.622644840D+00 6.832052380D-03-6.362010490D-05 + 2.762689526D-07-3.723346800D-10 0.000000000D+00-2.055757950D+03 7.324266940D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10148.569 +-2.893088137D+04 7.221035660D+02-2.341978550D+00 2.342047230D-02-3.231844920D-05 + 2.261765919D-08-6.251296370D-12 0.000000000D+00-5.115355970D+03 3.871160000D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10148.569 + 6.970765600D+05-2.404321579D+03 7.454013200D+00 1.366377213D-04-7.530894030D-08 + 1.216401603D-11-6.809020080D-16 0.000000000D+00 1.270669409D+04-1.858535949D+01 +SOH+_M cation HF298=969.3+/-2. kJ Denis Molecular Physics 108,(2010),1739 + 2 T 4/15 H 1.00S 1.00O 1.00E -1.00 0.00 0 49.0727914 969300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10043.952 + 5.756491330D+04-1.897063845D+02 1.808579586D+00 1.203586378D-02-1.567842965D-05 + 1.061604297D-08-2.851737499D-12 0.000000000D+00 1.168979741D+05 1.443060307D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10043.952 + 8.570378410D+05-3.155896916D+03 8.381256290D+00-3.205119250D-04 3.813847620D-08 +-1.849438758D-12 3.368185690D-18 0.000000000D+00 1.346379453D+05-2.621383932D+01 +HSO_M HF298=-5.2+/-0.5 kcal REF=Denis Chem Phys Letter 402,(2005),289 + 3 T04/07 H 1.00S 1.00O 1.00 0.00 0.00 0 49.0733400 -21756.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10054.623 +-2.027582626D+02 1.415146630D+01 3.608826550D+00 5.395121930D-03-3.784740280D-05 + 1.167462542D-07-7.665078660D-11 0.000000000D+00-3.871208460D+03 7.756026040D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10054.623 +-4.285432370D+04 8.797100300D+02-2.502504435D+00 2.014486844D-02-2.269085880D-05 + 1.382695231D-08-3.544127900D-12 0.000000000D+00-7.747127550D+03 4.092257400D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10054.623 + 3.034914133D+05-2.314752038D+03 8.547864490D+00-5.722778120D-04 1.193860057D-07 +-1.311510854D-11 5.883719970D-16 0.000000000D+00 9.121643270D+03-2.539275889D+01 +HSO+_M HS=O cation HF298=943.589 kJ Burcat G3B3 Thermal Electron convention + 2 T 4/15 H 1.00S 1.00O 1.00E -1.00 0.00 0 49.0727914 943589.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.054 + 1.560910833D+04 1.953866151D+02 9.110189420D-01 1.091103493D-02-9.974737150D-06 + 5.016405280D-09-1.099405385D-12 0.000000000D+00 1.117482938D+05 2.098673245D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.054 + 4.834439460D+05-2.806028318D+03 8.849779820D+00-6.777478410D-04 1.405536119D-07 +-1.537649352D-11 6.876295610D-16 0.000000000D+00 1.284709622D+05-2.868640769D+01 +HSO-_M HS=O anion HF298=-147.265+/-8. kJ Burcat G3B3 Thermal Electron CONV + 2 T 4/15 H 1.00S 1.00O 1.00E 1.00 0.00 0 49.0738886 -147265.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10206.933 + 5.922282640D+04-5.341452790D+02 4.665685050D+00 3.864712240D-03-2.141804058D-06 + 1.956513081D-10 1.366075180D-13 0.000000000D+00-1.601420552D+04-5.375958620D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10206.933 + 1.744885997D+05-1.789392969D+03 8.245079180D+00-4.749082980D-04 1.015093534D-07 +-1.136352751D-11 5.172946360D-16 0.000000000D+00-9.306379140D+03-2.313979801D+01 +HOT_M MonoTritium Water HF298=-60.029+/-2 kcal REF=Burcat G3B3 + 3 T 9/12 H 1.00O 1.00T 1.00 0.00 0.00 0 20.02339 -251161.336 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9934.036 +-1.333984283D+02 8.862887680D+00 3.766743920D+00 3.099809906D-03-2.182007423D-05 + 7.632609240D-08-1.015065616D-10 0.000000000D+00-3.143113583D+04 2.446481168D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9934.036 +-2.573573526D+04 3.596598430D+02 2.344118797D+00 2.082696947D-03 2.837106672D-06 +-3.475582080D-09 1.148139286D-12 0.000000000D+00-3.315331550D+04 1.129997770D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9934.036 + 1.407988242D+06-4.715072480D+03 8.954441860D+00-4.178248580D-04 4.190688620D-08 +-9.554081970D-13-8.053060970D-17 0.000000000D+00-1.731924186D+03-3.569341890D+01 +HO2_M Hf298=12.296 kJ +/-0.25 kJ REF=ATcT A 2005 + 3 T 1/09 H 1.00O 2.00 0.00 0.00 0.00 0 33.0067400 12296.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.162 +-2.474302537D+02 1.665561093D+01 3.556490380D+00 5.918689860D-03-4.091144880D-05 + 1.322567170D-07-1.321664046D-10 0.000000000D+00 2.220628977D+02 6.492031120D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.162 +-7.791067270D+04 1.356493458D+03-4.827711660D+00 2.550356014D-02-3.069440110D-05 + 1.943570711D-08-4.975169100D-12 0.000000000D+00-5.970253740D+03 5.277125760D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.162 +-1.745715500D+06 4.783492900D+03-8.521578440D-01 4.465275200D-03-1.036927058D-06 + 1.111960997D-10-4.595642670D-15 0.000000000D+00-3.081615503D+04 3.931061000D+01 +HO2+_M HF298=1113.774+/-0.586 kJ REF=ATcT A 2005 + 2 T 1/09 H 1.00O 2.00E -1.00 0.00 0.00 0 33.0061914 1113774.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9926.009 + 5.403946050D+03-9.538248260D+01 4.924957060D+00-4.742431590D-03 1.084186073D-05 +-7.514801120D-09 1.832736286D-12 0.000000000D+00 1.331776433D+05-2.587229637D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9926.009 + 1.716497499D+06-6.027079740D+03 1.053343324D+01-1.172484319D-03 2.238857407D-07 +-2.287658324D-11 9.669852180D-16 0.000000000D+00 1.705026978D+05-4.437718000D+01 +HO2-_M HF298=-97.677+/-0.434 kJ REF=ATcT A 2005 + 2 T 1/09 H 1.00O 2.00E 1.00 0.00 0.00 0 33.0072886 -97677.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10245.320 + 1.014183872D+05-9.496439430D+02 5.928212560D+00 3.918696170D-03-7.487680590D-06 + 6.208716040D-09-1.848111324D-12 0.000000000D+00-7.883842920D+03-1.002317601D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10245.320 + 7.406963620D+05-2.363406825D+03 7.406777200D+00 1.540791369D-04-7.822734200D-08 + 1.237372912D-11-6.849612890D-16 0.000000000D+00 1.634889504D+03-1.966738135D+01 +HPO2_M HOPO HF298=-112.0+/-1.5 kcal Haworth & Backskay JCP 117,(2002),11175 + 3 T11/12 P 1.00O 2.00H 1.00 0.00 0.00 0 63.9805010 -468608.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11409.481 + 1.982496732D+03-1.510001927D+02 8.536057970D+00-6.682446750D-02 4.812177010D-04 +-1.451444500D-06 1.736069087D-09 0.000000000D+00-5.726328270D+04-8.682072310D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11409.481 +-1.768549014D+04 6.110393290D+02-3.508979510D+00 3.805931640D-02-5.258656580D-05 + 3.538762910D-08-9.370657800D-12 0.000000000D+00-6.014736470D+04 4.513332550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11409.481 +-1.177060913D+05-5.948088900D+02 8.948461620D+00 4.544941680D-04-1.332661923D-07 + 1.783248032D-11-9.108681400D-16 0.000000000D+00-5.608864440D+04-2.134981985D+01 +HO3_M HOOO Equil/trans HF298=27.82+/-0.74 kJ Ruscic ATcT D 2013 + 3 T 1/14 H 1.00O 3.00 0.00 0.00 0.00 0 49.0061400 27820.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12408.331 + 1.904387048D+03-9.957693240D+01 5.587390910D+00-9.008286500D-03 9.237313590D-05 +-2.352151800D-07 1.899141915D-10 0.000000000D+00 2.210579638D+03 6.556205140D-02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12408.331 +-4.010529470D+04 6.276748460D+02-2.559794239D-01 2.262782095D-02-2.699397186D-05 + 1.670180431D-08-4.160537530D-12 0.000000000D+00-1.086761304D+03 2.960270238D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12408.331 + 7.562462240D+05-3.217688880D+03 1.112224912D+01-1.491400002D-04-8.901511650D-09 + 4.243000030D-12-3.019657366D-16 0.000000000D+00 2.062999347D+04-3.863228320D+01 +HO3_M cis HF298=29.1+/-1.1 kJ ATcT D + 3 T 2/14 H 1.00O 3.00 0.00 0.00 0.00 0 49.0061400 29100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12035.717 +-1.638899395D+03 1.166034398D+02 9.999094020D-01 3.113207407D-02-9.415695280D-05 + 2.031640610D-07-2.154046339D-10 0.000000000D+00 1.678258352D+03 1.981584100D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12035.717 +-3.687555310D+04 5.658110890D+02-1.598359914D-01 2.237173671D-02-2.659707016D-05 + 1.643977221D-08-4.098403980D-12 0.000000000D+00-5.898073500D+02 2.858039900D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12035.717 + 7.678523580D+05-3.337895970D+03 1.126082405D+01-2.145991123D-04 6.810756890D-09 + 2.354002315D-12-2.117682946D-16 0.000000000D+00 2.147503729D+04-4.007308210D+01 +HO3+_M trans HOOO+ trans ATcT C 2011 HF298=1067.61+/-1.85 kJ + 2 T 9/11 H 1.00O 3.00E -1.00 0.00 0.00 0 49.0055914 1067610.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10930.716 + 9.553763150D+03 4.175100180D+01 1.171948582D+00 1.847258577D-02-2.066566569D-05 + 1.229156773D-08-2.999289715D-12 0.000000000D+00 1.271866407D+05 1.875785484D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10930.716 + 8.408937490D+05-4.036431960D+03 1.198792665D+01-5.495426820D-04 8.657529420D-08 +-7.214725130D-12 2.451271119D-16 0.000000000D+00 1.504415317D+05-4.762306930D+01 +HO3+_M cis HF298=1083.3+/-1.8 kJ Ruscic ATcT D 2013 + 2 T 2/14 H 1.00O 3.00E -1.00 0.00 0.00 0 49.0055914 1083300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10862.345 + 3.173483910D+04-1.202625405D+02 1.458694038D+00 1.825953041D-02-2.061242059D-05 + 1.234915086D-08-3.036022365D-12 0.000000000D+00 1.299945963D+05 1.744363484D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10862.345 + 8.345181290D+05-4.111239120D+03 1.214319137D+01-6.353541300D-04 1.089580512D-07 +-1.005585982D-11 3.861899580D-16 0.000000000D+00 1.527044078D+05-4.805701430D+01 +HO3-_M cis HF298=-131.8+/-1.6 kJ Ruscic ATcT D 2013 + 2 T 2/14 H 1.00O 3.00E 1.00 0.00 0.00 0 49.0066886 -131800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13471.426 + 5.457311520D+04-4.472117030D+02 5.107204630D+00 1.249242050D-02-1.707095054D-05 + 1.167000904D-08-3.114143495D-12 0.000000000D+00-1.506946818D+04-9.826504210D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13471.426 + 7.514183990D+05-2.805576600D+03 1.079524818D+01-1.945711612D-05-3.656887860D-08 + 7.273047580D-12-4.355124550D-16 0.000000000D+00-8.989048800D+02-3.518036710D+01 +HPO3_M HOPO2 HF298=-170.6+/-2. kcal Haworth & Backskay JCP 117,(2002),11175 + 3 T11/12 P 1.00O 3.00H 1.00 0.00 0.00 0 79.9799010 -713790.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12841.314 + 1.579489857D+03-1.631070183D+02 1.025193868D+01-1.128376418D-01 9.654673000D-04 +-3.353783840D-06 4.435396230D-09 0.000000000D+00-8.693033630D+04-1.331045716D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12841.314 +-4.643667080D+04 8.739767760D+02-4.606861540D+00 4.658737910D-02-6.051220750D-05 + 3.876180940D-08-9.856144200D-12 0.000000000D+00-9.121853330D+04 5.136729760D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12841.314 +-1.518394850D+05-1.286513647D+03 1.247344606D+01 2.395682584D-04-8.463760070D-08 + 1.213335037D-11-6.415652290D-16 0.000000000D+00-8.273240400D+04-4.224577030D+01 +HS_M IUPAC Task Group for Selected Radicals + 3 IU2/03 S 1.00H 1.00 0.00 0.00 0.00 0 33.0739400 141870.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9274.323 +-1.738481592D+03 9.446963120D+01 1.904579777D+00 3.941303750D-03 1.175452952D-04 +-7.414244380D-07 1.275123362D-09 0.000000000D+00 1.560965889D+04 1.066095056D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9274.323 + 4.344401220D+03-3.345731060D+02 7.336632610D+00-1.245991513D-02 1.866574730D-05 +-1.247847446D-08 3.215091460D-12 0.000000000D+00 1.720839423D+04-1.636622481D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9274.323 + 7.665873370D+05-2.386001905D+03 5.897909410D+00-4.103508210D-04 9.006711800D-08 +-9.863233120D-12 5.051707900D-16 0.000000000D+00 3.127300418D+04-1.421246575D+01 +HSO2_M HO-SO Radical HF298=-56.315+/-2 kcal REF=Burcat G3B3 + 3 T09/10 H 1.00S 1.00O 2.00 0.00 0.00 0 65.0727400 -235621.960 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12380.126 +-2.700419129D+03 2.055042018D+02-1.946417961D+00 7.669955800D-02-3.851685580D-04 + 1.014722212D-06-1.023239475D-09 0.000000000D+00-3.046442755D+04 3.305816070D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12380.126 +-4.138685820D+04 8.232899940D+02-2.350970183D+00 3.088430093D-02-4.262394560D-05 + 2.972248414D-08-8.208860390D-12 0.000000000D+00-3.351828370D+04 4.233976810D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12380.126 + 6.333139130D+05-2.678448125D+03 1.031493314D+01-3.854429340D-05-3.297890010D-08 + 7.074760910D-12-4.384849180D-16 0.000000000D+00-1.426873461D+04-3.083718734D+01 +HSO3_M HO-SO2 Radical HF298=-84.577 kcal REF=Burcat G3B3 + 3 T10/10 H 1.00S 1.00O 3.00 0.00 0.00 0 81.0721400 -353870.168 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13850.988 +-3.291950070D+03 2.334112819D+02-2.107097467D+00 6.607844880D-02-1.996930303D-04 + 2.753958280D-07-3.682979060D-11 0.000000000D+00-4.496953650D+04 3.576487090D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13850.988 +-6.666259560D+04 1.014134277D+03-2.846874192D+00 3.717080880D-02-4.674143550D-05 + 3.007166404D-08-7.776414720D-12 0.000000000D+00-4.900840050D+04 4.616099720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13850.988 + 6.259035030D+05-3.463804140D+03 1.393496589D+01-2.985011115D-04 2.675953945D-08 +-2.101020892D-15-1.014651192D-16 0.000000000D+00-2.505726120D+04-5.173047980D+01 +HS2_M Hydrothiosulfeno radical IUPAC Datasheet April 2003 + 3 T 3/03 H 1.00S 2.00 0.00 0.00 0.00 0 65.1399400 103420.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10493.906 + 1.345569979D+03-8.995746970D+01 6.332221980D+00-2.909648212D-02 1.736859452D-04 +-4.175198450D-07 3.925801950D-10 0.000000000D+00 1.146826211D+04-1.868847993D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10493.906 + 5.831001330D+04-7.370499410D+02 6.411603770D+00 1.057542173D-03-2.071663832D-06 + 2.648588061D-09-1.093855933D-12 0.000000000D+00 1.488844348D+04-8.291476950D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10493.906 + 4.824719310D+05-2.323891830D+03 8.387332580D+00-3.625956180D-04 9.886131820D-08 +-9.096416320D-12 3.923358010D-16 0.000000000D+00 2.473052400D+04-2.236688103D+01 +HT_M Tritium Hydrogen HF298=-4.011+/-2. kcal REF= Burcat G3B3 + 3 T12/10 H 1.00T 1.00 0.00 0.00 0.00 0 4.02399 -16782.024 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8524.139 +-1.046642712D+02 6.620192870D+00 3.407446550D+00 6.187461670D-04-1.288774053D-06 +-3.022693240D-09 1.306633187D-11 0.000000000D+00-3.088266672D+03-2.108889368D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8524.139 + 1.547957656D+03-8.869881360D+00 3.435057820D+00 7.381786370D-04-2.299979389D-06 + 2.947362053D-09-1.105648743D-12 0.000000000D+00-3.004627604D+03-2.325888975D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8524.139 + 9.236074580D+05-2.417199066D+03 5.180648380D+00 4.968536870D-05-3.567399830D-08 + 7.001072670D-12-4.207554050D-16 0.000000000D+00 1.291151279D+04-1.607114691D+01 +H2-_M HF298=311.68+/-2.94 kJ REF=ATcT C 2011 + 2 T 6/11 H 2.00E 1.00 0.00 0.00 0.00 0 2.0164286 311680.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8620.592 +-9.753406510D+04 1.221146654D+03-2.264491580D+00 1.237177358D-02-1.127065635D-05 + 5.366996730D-09-1.049351408D-12 0.000000000D+00 3.041627828D+04 3.050501137D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8620.592 + 9.598668370D+04-9.144525080D+02 5.149403040D+00-1.016481356D-04 5.446716690D-08 +-6.154911190D-12 2.822317100D-16 0.000000000D+00 4.154313170D+04-1.440769502D+01 +H2PO_M HPOH HF298=-24.4+/-1.5 kcal Haworth & Bacskay + 3 T11/12 H 2.00P 1.00O 1.00 0.00 0.00 0 48.9890410 -102089.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10710.668 + 9.606639850D+02-5.920548810D+01 5.348954440D+00-1.321607199D-02 3.957410780D-05 + 1.198283547D-07-3.456558190D-10 0.000000000D+00-1.336857650D+04 2.123911387D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10710.668 + 1.711979627D+04 1.793280074D+02-1.042403671D+00 2.673918235D-02-3.453765410D-05 + 2.294702995D-08-6.166735590D-12 0.000000000D+00-1.385778387D+04 3.099575063D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10710.668 + 2.646205200D+05-2.390940324D+03 1.041265795D+01-1.574341165D-04 5.458853300D-09 + 1.655968538D-12-1.520933047D-16 0.000000000D+00-8.735960940D+02-3.484765760D+01 +H2O2_M Hydrogen Peroxide DOROFEEVA JPCRD 32 (2003), 879. HF298=-135.88/-0.2 kJ + 3 T 8/03 H 2.00O 2.00 0.00 0.00 0.00 0 34.0146800 -135880.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11162.000 +-2.948812406D+03 2.106424628D+02-1.663695094D+00 7.089191870D-02-4.018655710D-04 + 1.182472127D-06-1.369197008D-09 0.000000000D+00-1.835181920D+04 2.734727038D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11162.000 +-9.147349230D+04 1.541838551D+03-5.830038900D+00 3.228622620D-02-3.869929140D-05 + 2.464650495D-08-6.339102100D-12 0.000000000D+00-2.483469541D+04 5.797150880D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11162.000 + 1.505950346D+06-5.241735310D+03 1.138415930D+01-1.333635318D-04-5.533679760D-09 + 5.604149320D-12-4.174609100D-16 0.000000000D+00 1.461216226D+04-4.722314830D+01 +H2O2+_M HydrogenPeroxide trans cation HF298=895.122 kJ REF=ATcT A 2005 + 2 T 7/13 H 2.00O 2.00E -1.00 0.00 0.00 0 34.0141314 895122.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11226.221 +-1.049811508D+05 1.819927311D+03-6.745541880D+00 2.990880563D-02-3.254444650D-05 + 1.958367435D-08-4.885219370D-12 0.000000000D+00 9.786946120D+04 6.558933190D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11226.221 + 1.956159941D+06-6.937681790D+03 1.273350917D+01-8.293117490D-04 1.177553802D-07 +-8.438179830D-12 2.256299229D-16 0.000000000D+00 1.493495690D+05-5.697786500D+01 +H2O2+_M cis cation ATcT C 2011 HF298=930.50+/-1.03 kJ + 2 T 2/12 H 2.00O 2.00E -1.00 0.00 0.00 0 34.0141314 930500.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11225.458 +-1.087732599D+05 1.896203258D+03-7.245014740D+00 3.131887583D-02-3.437877830D-05 + 2.075511213D-08-5.183171970D-12 0.000000000D+00 1.017774005D+05 6.832052790D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11225.458 + 1.927263354D+06-6.883650900D+03 1.273985206D+01-8.422318500D-04 1.219891011D-07 +-9.024769270D-12 2.559696440D-16 0.000000000D+00 1.532123009D+05-5.695563110D+01 +H2O3_M HOOOH ATcT C 2011 HF298=-90.490+/-0.9 kJ + 3 T 6/11 H 2.00O 3.00 0.00 0.00 0.00 0 50.0140800 -90490.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.802 +-2.383768680D+02-2.626944891D+01 6.216608070D+00-5.463652360D-02 5.476926070D-04 +-1.976846364D-06 2.668377194D-09 0.000000000D+00-1.233770564D+04-7.405690620D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.802 +-1.908309379D+04 3.835389410D+02-7.385314200D-01 3.096457347D-02-3.947681780D-05 + 2.618687218D-08-6.930842850D-12 0.000000000D+00-1.398842663D+04 2.827532059D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.802 + 1.550115570D+06-5.819664750D+03 1.480904653D+01-1.256184984D-04-5.633008390D-08 + 1.297642896D-11-8.157750450D-16 0.000000000D+00 2.244580908D+04-6.617007420D+01 +HOOOH_M cis Ruscic ATcT D HF298=-81.4+/-0.92 kJ + 3 T 2/14 H 2.00O 3.00 0.00 0.00 0.00 0 50.0140800 -81400.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12386.930 +-2.219425943D+02-2.724641825D+01 6.237441240D+00-5.481619180D-02 5.480791710D-04 +-1.975464358D-06 2.663636125D-09 0.000000000D+00-1.124101571D+04-8.292324420D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12386.930 +-1.856636880D+04 3.757414630D+02-6.982120710D-01 3.086935558D-02-3.935888840D-05 + 2.611242580D-08-6.911886340D-12 0.000000000D+00-1.285768997D+04 2.804602685D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12386.930 + 1.550511343D+06-5.820563180D+03 1.481030156D+01-1.262489131D-04-5.617349750D-08 + 1.295716106D-11-8.148389910D-16 0.000000000D+00 2.354498035D+04-6.617845380D+01 +H2O3+_M HF298=926.42+/-1.82 kJ REF=ATcT C 2011 + 2 T 9/11 H 2.00O 3.00E -1.00 0.00 0.00 0 50.0135314 926420.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12166.774 + 2.233956126D+04 4.555702530D+01 6.177777750D-01 2.548892494D-02-3.000183257D-05 + 1.897682369D-08-4.873447190D-12 0.000000000D+00 1.101502119D+05 2.129613791D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12166.774 + 1.768106559D+06-6.916094030D+03 1.606915626D+01-7.321658950D-04 9.231357000D-08 +-5.242424440D-12 6.921387330D-17 0.000000000D+00 1.513839589D+05-7.524397690D+01 +H2S-_M anion HF298=114.588+/-8. kJ Burcat G3B3 thermal electron + 2 T 5/16 H 2.00S 1.00E 1.00 0.00 0.00 0 34.0824286 114588.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11196.065 + 6.804630990D+04-1.194664615D+03 1.083118609D+01-1.127355342D-02 1.437642935D-05 +-8.459852250D-09 1.914646471D-12 0.000000000D+00 1.797719138D+04-3.550376040D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11196.065 + 6.404715530D+05-2.445552335D+03 8.485980660D+00-5.082844920D-04 9.956992030D-08 +-1.039473774D-11 4.473747170D-16 0.000000000D+00 2.718244242D+04-2.623310558D+01 +H2SO4_M Sulfuric Acid DOROFEEVA et al JPCRD 32 (2003), 879. HF298=-732.7+/-2.0 kJ + 3 T 8/03 H 2.00S 1.00O 4.00 0.00 0.00 0 98.0794800 -732700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18391.000 +-1.100629097D+04 6.677243560D+02-9.943680310D+00 9.040051790D-02 4.092587870D-04 +-3.690315340D-06 7.017483530D-09 0.000000000D+00-9.259383190D+04 7.007470540D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18391.000 +-2.426702872D+05 3.135846707D+03-1.087285248D+01 6.764100880D-02-8.529344360D-05 + 5.533143610D-08-1.440574325D-11 0.000000000D+00-1.059174346D+05 9.170987700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18391.000 + 1.505546796D+06-6.228600290D+03 2.044421293D+01-4.584346860D-04 2.892017368D-08 + 2.218984815D-12-2.819213472D-16 0.000000000D+00-5.423882900D+04-9.283111670D+01 +H3+_M TRIHYDROGEN ION Gurvich's Thermel 1992 HF298=1112.89+/-0.012 kJ ATcT C + 2 T 6/11 H 3.00E -1.00 0.00 0.00 0.00 0 3.0232714 1112890.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9916.080 + 1.197407576D+05-1.656930931D+03 1.318371947D+01-2.545438756D-02 3.553761210D-05 +-2.199166171D-08 5.219100000D-12 0.000000000D+00 1.406189406D+05-5.606229210D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9916.080 + 2.298525273D+06-7.458676930D+03 1.127193499D+01-1.390908322D-03 2.616308416D-07 +-2.642014073D-11 1.106389126D-15 0.000000000D+00 1.800657603D+05-6.001124390D+01 +H3PO_M HOPH2 HF298=-50.20+/-1.5 kcal Haworth & Backskay JCP 117,(2002),11175 + 3 T11/12 P 1.00O 1.00H 3.00 0.00 0.00 0 49.9969810 -210036.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11230.168 + 6.313011730D+02-5.289216060D+01 5.740080330D+00-2.774040859D-02 2.102268458D-04 +-6.270642940D-07 8.712470400D-10 0.000000000D+00-2.645267834D+04 8.494348850D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11230.168 + 2.410362928D+03 6.337161340D+02-5.504908840D+00 4.609716720D-02-6.396381840D-05 + 4.573971930D-08-1.303392650D-11 0.000000000D+00-2.879075788D+04 5.316010250D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11230.168 + 1.162654445D+06-5.568546960D+03 1.481074345D+01-4.746923080D-04 3.978582050D-08 + 6.177055140D-13-2.029138151D-16 0.000000000D+00 5.676975220D+03-6.623959920D+01 +H3PO_M HF298=-51.5+/-1.5 kcal Haworth & Backskay JPC 117,(2002),11175 + 3 T11/12 P 1.00O 1.00H 3.00 0.00 0.00 0 49.9969810 -215476.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10440.554 +-4.037388220D+02 3.198690770D+01 2.987106278D+00 1.618446780D-02-1.340592692D-04 + 5.127500600D-07-5.573773260D-10 0.000000000D+00-2.726931431D+04 8.939137950D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10440.554 +-7.908303850D+04 1.868710094D+03-1.133602636D+01 5.139082320D-02-5.928707810D-05 + 3.757003260D-08-1.001439224D-11 0.000000000D+00-3.527810550D+04 8.553925170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10440.554 + 1.234951581D+06-7.590963170D+03 1.791528442D+01-1.770659875D-03 3.617087800D-07 +-3.906383910D-11 1.728253107D-15 0.000000000D+00 1.622658887D+04-9.195487570D+01 +H3O2+_M Hydroperoxonium HF298=734.6+/-1.3 kJ Ruscic ATcT D 2013 + 2 T 3/14 H 3.00O 2.00E -1.00 0.00 0.00 0 35.0220714 734600.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10943.008 + 9.141683180D+02 6.800603010D+02-3.839968900D+00 3.218664810D-02-3.746569760D-05 + 2.395286085D-08-6.228290140D-12 0.000000000D+00 8.448082870D+04 4.510413490D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10943.008 + 2.810519959D+06-9.795907470D+03 1.703787339D+01-8.435976400D-04 7.862237340D-08 +-7.505538670D-13-2.333061384D-16 0.000000000D+00 1.475211549D+05-8.750044660D+01 +H3PO3_M Phosphorous acid P(OH)3 HF298=-184.278+/-2. kcal Elke Goos G3B3 + 3 T06/09 H 3.00P 1.00O 3.00 0.00 0.00 0 81.9957810 -771019.152 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15622.285 +-6.470454990D+02-6.158778160D+01 9.416471630D+00-1.348276393D-01 1.363664121D-03 +-5.058227910D-06 7.068432310D-09 0.000000000D+00-9.453390140D+04-5.761369710D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15622.285 + 1.875696456D+05-2.327285442D+03 8.498261910D+00 4.392017720D-02-8.338262540D-05 + 6.885688180D-08-2.099958009D-11 0.000000000D+00-8.271806600D+04-2.751726459D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15622.285 + 1.391016609D+06-4.162680170D+03 1.655196217D+01 1.354071942D-03-4.392021920D-07 + 6.145206890D-11-3.220802340D-15 0.000000000D+00-7.025503120D+04-6.560681260D+01 +H3PO3_M [O=PH(OH)2] Phosphonic acid HF298=-196.165 kcal Elke Goos G3B3 Stut + 3 T06/09 H 3.00P 1.00O 3.00 0.00 0.00 0 81.9957810 -820754.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14635.320 +-1.868200136D+03 3.606007520D+01 6.318624570D+00-8.650530610D-02 9.967502100D-04 +-3.917206360D-06 5.747406960D-09 0.000000000D+00-1.006954079D+05 6.015877920D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14635.320 + 3.820665490D+04 3.941527300D+01-4.126525750D+00 6.668263800D-02-1.012297193D-04 + 7.512145620D-08-2.166255316D-11 0.000000000D+00-9.978730350D+04 4.485874100D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14635.320 + 1.302902741D+06-5.743127140D+03 1.915554757D+01 2.948763080D-04-1.743186415D-07 + 2.865686013D-11-1.619783257D-15 0.000000000D+00-6.791053240D+04-8.564255710D+01 +H3PO4_M O=P(OH)3 Phosphoric acid HF298=-267.378 kcal Elke Goos G3B3 Stuttgart + 3 T06/09 H 3.00P 1.00O 4.00 0.00 0.00 0 97.9951810 -1118709.552 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17211.305 +-4.295474790D+03 1.505758206D+02 5.211392550D+00-1.075803753D-01 1.423367904D-03 +-5.803798140D-06 8.548079750D-09 0.000000000D+00-1.372705851D+05 1.357170780D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17211.305 + 6.877828410D+04-6.336546220D+02-5.811503100D-01 7.292512730D-02-1.175926437D-04 + 8.898714810D-08-2.573888504D-11 0.000000000D+00-1.329008776D+05 2.368825177D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17211.305 + 1.123325607D+06-4.156501310D+03 1.945097544D+01 1.410063043D-03-4.529220120D-07 + 6.307544050D-11-3.296226500D-15 0.000000000D+00-1.137486346D+05-8.153167990D+01 +HeH+_M Hf298=324.53+/-2 kcal REF=Burcat G3B3 thermal Electron + 2 T11/15 HE 1.00H 1.00E -1.00 0.00 0.00 0 5.0099934 1357833.520 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.412 + 5.029042260D+04-6.276893480D+02 6.596096010D+00-7.540879740D-03 9.146229990D-06 +-4.865516290D-09 9.808642000D-13 0.000000000D+00 1.653507886D+05-1.919663883D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.412 + 9.397553330D+05-2.755695766D+03 5.889546160D+00-3.920068110D-04 6.296650570D-08 +-5.356638860D-12 1.864396266D-16 0.000000000D+00 1.800809646D+05-1.998136432D+01 +(HgN3)2_M mercurous azide HF298=155.533 kcal REF=Burcat MOPAC 2000 PM3 + 3 T 5/12 HG 2.00N 6.00 0.00 0.00 0.00 0 485.2204400 650750.072 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28607.115 + 1.107104934D+04-8.753109930D+02 2.834133776D+01-2.086663328D-01 1.517409531D-03 +-4.885584060D-06 6.019582650D-09 0.000000000D+00 7.754169310D+04-8.493930070D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28607.115 + 1.162445515D+05-2.450511427D+03 2.574011978D+01-1.900404796D-02 3.378922610D-05 +-2.558677174D-08 7.244852840D-12 0.000000000D+00 8.553758180D+04-9.653366420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28607.115 + 1.130851236D+06-6.197553780D+03 2.619088307D+01-1.573005820D-03 3.334406260D-07 +-3.719530860D-11 1.692147913D-15 0.000000000D+00 1.094827222D+05-1.102960504D+02 +INO2_M Nitro-Iodine HF298=14.4+/-1 kcal REF=Van Den Berg & Troe JCP 64,(1976),736 + 3 T10/10 I 1.00N 1.00O 2.00 0.00 0.00 0 172.9100100 60249.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.651 + 6.762973650D+00-1.523804981D+01 5.132762310D+00-3.108654401D-02 3.505594130D-04 +-1.197568380D-06 1.451720017D-09 0.000000000D+00 5.770484610D+03 6.894985010D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.651 + 2.924709021D+04-6.223623430D+02 7.040883410D+00 5.122703110D-03-1.724150223D-06 +-1.685044116D-09 1.044140562D-12 0.000000000D+00 8.581527030D+03-8.689893590D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.651 +-1.057618654D+04-1.594581294D+03 1.120056157D+01-4.872453990D-04 1.094000413D-07 +-1.274013489D-11 5.989107950D-16 0.000000000D+00 1.308229934D+04-3.401943880D+01 +IO2_M I-O-O Chase JPCRD 25,(1966),1297 + 3 T 5/12 I 1.00O 2.00 0.00 0.00 0.00 0 158.9032700 116500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12805.523 +-8.404022870D+02 9.274963450D+01 3.044768147D-02 7.325496200D-02-4.348407790D-04 + 1.307575525D-06-1.595354416D-09 0.000000000D+00 1.221800338D+04 2.483687847D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12805.523 +-4.090822340D+04 4.362621320D+02 3.567511160D+00 5.004521500D-03-2.035631664D-06 +-1.030504809D-09 7.705894180D-13 0.000000000D+00 1.012236551D+04 1.515825957D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12805.523 + 5.967507000D+04-8.027185360D+02 7.619008660D+00-2.558443186D-04 5.825058260D-08 +-6.857001210D-12 3.250764280D-16 0.000000000D+00 1.656038962D+04-9.952407830D+00 +IO2_M O-I-O Chase JPCRD 25,(1966),1297 + 3 T 5/12 I 1.00O 2.00 0.00 0.00 0.00 0 158.9032700 159300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11861.138 + 1.259834507D+03-3.640751320D+01 3.197892200D+00 3.448433620D-02-2.827454203D-04 + 1.136036890D-06-1.647552087D-09 0.000000000D+00 1.790856677D+04 1.097077092D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11861.138 + 4.363067050D+04-4.610798240D+02 4.921024660D+00 9.605080860D-03-1.576663674D-05 + 1.192915051D-08-3.477188030D-12 0.000000000D+00 2.015590712D+04 2.223608259D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11861.138 +-2.093500080D+05 3.871532680D+01 6.936315240D+00 3.748810240D-05-1.053820236D-08 + 1.426242432D-12-7.460588040D-17 0.000000000D+00 1.625344519D+04-6.528047860D+00 +IT_M Tritium Iodide HF0=27.968+/-0.5 kJ Burcat estim from HF0(HI) + 2 T12/15 I 1.00H 3.00 0.00 0.00 0.00 0 129.9205200 17368.962 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8701.114 +-6.897508610D+04 1.019430945D+03-2.139088147D+00 1.396517025D-02-1.432306988D-05 + 7.301162260D-09-1.461085009D-12 0.000000000D+00-3.820790220D+03 3.758461660D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8701.114 + 6.622660170D+05-2.351594068D+03 6.855700250D+00-1.166253214D-03 3.387103710D-07 +-4.798082150D-11 2.696806907D-15 0.000000000D+00 1.542485937D+04-1.767028264D+01 +I2O_M I-I-O HF298=106.7+/-40 kJ Chase JPCRD 25,(1966),1297 + 3 T 5/12 I 2.00O 1.00 0.00 0.00 0.00 0 269.8083400 106700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13691.381 + 3.075135542D+03-1.955692811D+02 7.639502690D+00-3.681934750D-03-4.214138080D-05 + 3.243771030D-07-5.846093050D-10 0.000000000D+00 1.184722355D+04-3.149582662D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13691.381 + 2.377350876D+04-3.261315550D+02 6.557497700D+00 3.274860620D-03-5.868278390D-06 + 4.614474830D-09-1.374999121D-12 0.000000000D+00 1.271359065D+04 6.917269820D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13691.381 +-1.005078624D+05 1.712625928D+01 6.972336120D+00 1.620683667D-05-4.546218720D-09 + 6.145669270D-13-3.212422910D-17 0.000000000D+00 1.035655105D+04-3.717588190D-01 +I2O_M I-O-I HF298=119.5+/-25 kJ Chase JPCRD 25,(1966),1297 + 3 T 5/12 I 2.00O 1.00 0.00 0.00 0.00 0 269.8083400 119500.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13136.625 + 2.391046925D+03-2.147746492D+02 1.074493294D+01-8.563676040D-02 6.661735970D-04 +-2.271118633D-06 2.938973086D-09 0.000000000D+00 1.343451308D+04-1.457192337D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13136.625 + 4.647310440D+04-8.928506110D+02 1.002108763D+01-5.826966800D-03 6.506523480D-06 +-3.906557810D-09 9.739045780D-13 0.000000000D+00 1.683641752D+04-2.121543171D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13136.625 +-5.872687040D+04-4.485566150D+01 7.038930010D+00-1.745180846D-05 4.209503530D-09 +-5.169062550D-13 2.529646498D-17 0.000000000D+00 1.233657970D+04-3.436923530D+00 +IO3_M HF298=241.9+/-50 kJ Chase JPCRD 25,(1966),1297 + 3 T 5/12 I 1.00O 3.00 0.00 0.00 0.00 0 174.9026700 241900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13504.894 +-7.590911360D+03 4.952098600D+02-7.922062870D+00 1.255041301D-01-5.435477890D-04 + 1.314072213D-06-1.270475593D-09 0.000000000D+00 2.584037087D+04 5.965146660D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13504.894 + 7.953328530D+04-1.148401947D+03 8.335714620D+00 1.158213095D-02-2.036426210D-05 + 1.581543388D-08-4.669582680D-12 0.000000000D+00 3.305438840D+04-1.833997981D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13504.894 +-3.531859760D+05 1.012805215D+01 9.945578330D+00 3.794946650D-05-1.142091578D-08 + 1.602785185D-12-8.572335320D-17 0.000000000D+00 2.501633242D+04-2.304669029D+01 +Ir(cr)_M Iridium REFERENCE ELEMENT Gurvich Thermel 1992 HF298=0. + 2 T 8/10 IR 1.00 0.00 0.00 0.00 0.00 1 192.2170000 0.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 1.453397314D+05-1.705731481D+03 1.088223293D+01-1.922156258D-02 2.701739701D-05 +-1.897774572D-08 5.412217260D-12 0.000000000D+00 7.612094070D+03-5.795181250D+01 + 1000.000 2720.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 6.621661510D+06-2.361246728D+04 3.709484760D+01-2.521608374D-02 1.080300854D-05 +-2.352361830D-09 2.135425657D-13 0.000000000D+00 1.444876167D+05-2.478311251D+02 +IR(L) Iridium REFERENCE ELEMENT Gurvich Thermel 1992 + 1 T 8/10 IR 1.00 0.00 0.00 0.00 0.00 2 192.2170000 0.000 + 2720.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-7.780535140D+07 1.034724550D+05-4.979481770D+01 1.556278247D-02-2.351971153D-06 + 1.819024522D-10-5.609848760D-15 0.000000000D+00-7.410776740D+05 4.058994210D+02 +Ir(g)_M Iridium HF298=160.134 kcal Gurvich Thermel 1992 + 2 T08/10 IR 1.00 0.00 0.00 0.00 0.00 0 192.2170000 670000.656 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 1.149109323D+05-1.383363236D+03 9.174176780D+00-1.629713953D-02 2.067155140D-05 +-1.241540960D-08 2.964362201D-12 0.000000000D+00 8.667893660D+04-2.893737502D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 1.551834718D+06-4.323025800D+03 6.149583870D+00-6.347485440D-04 9.079957440D-08 +-5.532328640D-12 1.774500637D-16 0.000000000D+00 1.079663457D+05-1.903302271D+01 +KrF2_M HF298=15.7 kcal Solomon et al Inorg Bioorg. Chem Wiley 2013 + 3 T 2/16 KR 1.00F 2.00 0.00 0.00 0.00 0 121.7968064 65688.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12468.492 +-5.820446070D+02 9.579124170D+01-4.901587670D-01 5.914598830D-02-2.477151220D-04 + 6.443701460D-07-7.842784510D-10 0.000000000D+00 6.150242180D+03 2.286356413D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12468.492 + 5.275440000D+04-1.092078124D+03 1.095436426D+01-6.272353510D-03 6.639043890D-06 +-3.803261490D-09 9.100920800D-13 0.000000000D+00 1.126083504D+04-3.363482020D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12468.492 +-8.969067480D+04-4.756817080D+01 7.539298650D+00-1.702603951D-05 4.007793360D-09 +-4.833800350D-13 2.333710168D-17 0.000000000D+00 5.633570620D+03-1.304898022D+01 +MgB2_M (cr) HF298=-92.0+/-8.4 kJ JANAF 65 + 2 T10/15 MG 1.00B 2.00 0.00 0.00 0.00 0 45.9270000 -92000.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6799.000 +-4.840972240D+05 5.756045830D+03-2.738683566D+01 9.937200700D-02-1.464290207D-04 + 1.103456178D-07-3.254967980D-11 0.000000000D+00-4.064468610D+04 1.529197001D+02 + 1000.000 2000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6799.000 + 2.963349589D+07-1.476226768D+05 3.053367084D+02-3.138041086D-01 1.836555099D-04 +-5.532171790D-08 6.746826470D-12 0.000000000D+00 8.463694580D+05-1.990240875D+03 +MgB2_M g Magnesium diboride HF298=199.453+/-2. kcal Burcat G3B3 + 3 T10/15 MG 1.00B 2.00 0.00 0.00 0.00 0 45.9270000 834511.352 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.020 + 1.285581547D+03-1.212914237D+02 8.378311700D+00-7.592518120D-02 6.375663690D-04 +-2.261219308D-06 3.029695179D-09 0.000000000D+00 9.936041770D+04-9.714073840D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.020 + 7.955554460D+03-1.731797224D+02 4.185167560D+00 8.920844740D-03-1.208220285D-05 + 7.957766030D-09-2.081446718D-12 0.000000000D+00 9.982915570D+04 3.511805770D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.020 +-1.447573964D+05-2.379005499D+02 7.171264340D+00-6.650861240D-05 1.434634314D-08 +-1.613090776D-12 7.357400760D-17 0.000000000D+00 9.917245590D+04-1.218467226D+01 +NBrH2_M HF298=19.99+/-2. kcal Burcat G3B3 + 3 T 6/15 N 1.00BR 1.00H 2.00 0.00 0.00 0 95.9266200 83638.160 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10511.402 + 1.118154702D+03-7.868575780D+01 6.164320260D+00-2.896862425D-02 1.888679238D-04 +-5.222127060D-07 5.926446860D-10 0.000000000D+00 9.046169220D+03-1.311504598D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10511.402 +-6.100500520D+04 1.159490082D+03-4.751225150D+00 3.062041896D-02-3.755268470D-05 + 2.472931505D-08-6.589852620D-12 0.000000000D+00 3.589995570D+03 5.332864420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10511.402 + 1.759762218D+06-6.269296580D+03 1.251454332D+01-4.852294700D-04 3.291441260D-08 + 2.051045160D-12-2.883002374D-16 0.000000000D+00 4.734942890D+04-5.354958300D+01 +NBr2H_M Dibromoimide HF298=48.04+/-2. kcal Burcat G3B3 + 3 T 6/15 N 1.00BR 2.00H 1.00 0.00 0.00 0 174.8226800 200999.360 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12673.053 + 4.388999390D+03-2.767025711D+02 1.029592642D+01-6.635976600D-02 4.512702710D-04 +-1.337464685D-06 1.551978378D-09 0.000000000D+00 2.357360515D+04-1.506988080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12673.053 +-2.559023568D+03 1.432187500D+02 1.666085537D+00 2.143631261D-02-2.939871875D-05 + 2.049800430D-08-5.660868510D-12 0.000000000D+00 2.212232302D+04 2.172249728D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12673.053 + 6.935701900D+05-2.987991191D+03 1.117975855D+01-2.162309156D-04 1.086534968D-08 + 1.678679927D-12-1.757375901D-16 0.000000000D+00 3.994943110D+04-3.441408620D+01 +NBr3_M HF298=75.60+/-2 kcal Burcat G3B3 + 3 T 6/15 N 1.00BR 3.00 0.00 0.00 0.00 0 253.7187400 316310.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16381.642 + 7.995334570D+03-4.911954760D+02 1.423886096D+01-8.784347860D-02 6.347947720D-04 +-1.973994014D-06 2.308403284D-09 0.000000000D+00 3.773499890D+04-3.177131820D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16381.642 + 7.969373260D+04-1.573949285D+03 1.512736179D+01-9.550187460D-03 1.033397535D-05 +-6.034234750D-09 1.468081494D-12 0.000000000D+00 4.311238700D+04-4.849097760D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16381.642 +-1.177823497D+05-7.004703720D+01 1.005907974D+01-2.597445842D-05 6.179751950D-09 +-7.512834020D-13 3.649139630D-17 0.000000000D+00 3.506033440D+04-1.807982643D+01 +NCLH2_M HF298=13.25+/-2. kcal Burcat G3B3 + 3 T 6/15 N 1.00CL 1.00H 2.00 0.00 0.00 0 51.4753200 55438.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10359.603 + 5.081536550D+02-3.166596720D+01 4.729101860D+00-7.199606520D-03 2.142428000D-05 + 6.937227570D-08-2.043978916D-10 0.000000000D+00 5.527253970D+03 2.931555253D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10359.603 +-7.080429110D+04 1.334400055D+03-5.776712370D+00 3.232263090D-02-3.877207790D-05 + 2.501721677D-08-6.558800960D-12 0.000000000D+00-5.908375420D+02 5.787224200D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10359.603 + 1.778162484D+06-6.422485100D+03 1.262695564D+01-5.304811090D-04 4.306634560D-08 + 8.663462920D-13-2.324368800D-16 0.000000000D+00 4.486767410D+04-5.594351340D+01 +NCL2H_M DiChloroAmine HF298=34.047+/-2. kcal Burcat G3B3 + 3 T 6/15 N 1.00CL 2.00H 1.00 0.00 0.00 0 85.9200800 142452.648 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11960.769 +-6.976113500D+02 6.362464000D+01 2.031561236D+00 2.417106040D-02-1.044321135D-04 + 4.068660240D-07-6.389574310D-10 0.000000000D+00 1.550371112D+04 1.695570135D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11960.769 +-9.083677680D+02 1.490724983D+02 1.035627052D+00 2.256620982D-02-3.013666689D-05 + 2.058413349D-08-5.600443900D-12 0.000000000D+00 1.519706803D+04 2.226888500D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11960.769 + 6.961141420D+05-3.168198950D+03 1.131854676D+01-2.732712128D-04 2.376857019D-08 + 1.689619635D-13-1.045455919D-16 0.000000000D+00 3.391825550D+04-3.851126810D+01 +NCL3_M TriChloroAmine HF298=54.55+/-2. kcal Burcat G3B3 + 3 T 6/15 N 1.00CL 3.00 0.00 0.00 0.00 0 120.3648400 228237.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14749.493 +-2.140219511D+03 1.853130774D+02-1.582360297D+00 6.533719470D-02-2.044613458D-04 + 4.694808830D-07-6.066055840D-10 0.000000000D+00 2.511457163D+04 3.219813080D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14749.493 + 1.088220862D+05-2.008577951D+03 1.594063897D+01-1.003821686D-02 9.857589410D-06 +-5.231805940D-09 1.159821507D-12 0.000000000D+00 3.487569340D+04-5.841520890D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14749.493 +-1.780744697D+05-6.932732310D+01 1.005295154D+01-2.158906480D-05 4.847519490D-09 +-5.634177270D-13 2.641425722D-17 0.000000000D+00 2.428069731D+04-2.249275823D+01 +NHD_M Amidogen-D Hf:est. from NH2,H,&D data. Burcat G3B3 calc HF298=178.165 kJ + 3 A 1/05 N 1.00H 1.00D 1.00 0.00 0.00 0 17.0287820 185158.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9912.414 +-4.993418090D+01 3.417799340D+00 3.916046030D+00 1.017433770D-03-6.156388660D-06 + 1.588714872D-08-7.586315070D-12 0.000000000D+00 2.106313014D+04 2.270520198D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9912.414 +-2.083051790D+04 3.070085577D+02 2.482160531D+00 2.329635542D-03 1.323745060D-06 +-1.474807279D-09 3.488389320D-13 0.000000000D+00 1.959773000D+04 1.075697860D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9912.414 + 1.839178663D+06-6.541639790D+03 1.166075210D+01-2.216506017D-03 6.344897290D-07 +-8.475754160D-11 4.233668440D-15 0.000000000D+00 6.181216560D+04-5.405155890D+01 +ND2_M Amidogen-D2 Hf:est. from NH2,H,&D data. Jacox,1998 p133. HF298=181.937 kJ + 3 g 4/01 N 1.00D 2.00 0.00 0.00 0.00 0 18.0349440 181936.570 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9962.325 + 5.795829930D+01-3.698834590D+00 4.101646560D+00-1.496950578D-03 1.301372256D-05 +-6.557967160D-08 1.511998205D-10 0.000000000D+00 2.069347884D+04 1.355220369D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9962.325 + 8.579595290D+03-5.586479350D+01 3.957972620D+00-3.403516880D-05 3.943531620D-06 +-2.725271565D-09 4.824243360D-13 0.000000000D+00 2.102064664D+04 1.743637134D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9962.325 + 1.640698700D+06-6.601936980D+03 1.285462910D+01-3.124045000D-03 9.271249180D-07 +-1.254362422D-10 6.302121810D-15 0.000000000D+00 6.097051340D+04-6.159166930D+01 +ND3_M Hf:est. from NH3,H,&D data. Active Tables HF298=-54.583 kJ. + 2 g 4/01 N 1.00D 3.00 0.00 0.00 0.00 0 20.0490460 -54500.706 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10234.000 + 1.045120370D+04 1.610166943D+02 8.574963230D-01 1.319688794D-02-1.153090144D-05 + 7.142495560D-09-2.109194351D-12 0.000000000D+00-8.190712600D+03 1.675921598D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10234.000 + 2.599516958D+06-1.013420124D+04 1.798028169D+01-3.582609800D-03 1.009922000D-06 +-1.537638609D-10 9.106175650D-15 0.000000000D+00 5.400229290D+04-9.810988270D+01 +NH_M excited Hf298=509.39+/-.18 kJ; ATcT C 2011 + 3 T 2/13 H 1.00N 1.00 0.00 0.00 0.00 0 15.0146800 509390.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8617.413 + 8.719613070D+01-5.034049660D+00 3.638055080D+00-1.910720929D-03 1.449007523D-05 +-5.560161850D-08 8.539590190D-11 0.000000000D+00 6.023705620D+04 8.998670980D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8617.413 + 7.889092490D+03-1.108506779D+02 4.065493770D+00-1.160363291D-03 4.980532210D-07 + 1.139516875D-09-6.807785750D-13 0.000000000D+00 6.075634540D+04-1.783508286D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8617.413 + 2.701190713D+06-8.509642810D+03 1.316846912D+01-4.863845120D-03 1.436561175D-06 +-1.822509589D-10 8.478268000D-15 0.000000000D+00 1.140949678D+05-6.821427270D+01 +NOH_M biradical HF298=214.51+/-0.93 kJ ATcT C 2011 + 3 T11/11 N 1.00O 1.00H 1.00 0.00 0.00 0 31.0140800 214510.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.595 +-2.168620081D+02 1.439687809D+01 3.624132100D+00 4.867743500D-03-3.198715400D-05 + 9.322521430D-08-6.438079160D-11 0.000000000D+00 2.454933137D+04 6.449469110D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.595 +-8.701049780D+04 1.535639084D+03-6.138022520D+00 2.988344437D-02-3.747361470D-05 + 2.438931623D-08-6.387089360D-12 0.000000000D+00 1.754590943D+04 5.996070700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.595 + 7.823398190D+05-2.926762918D+03 7.988384180D+00-1.096135003D-04-1.640510891D-08 + 5.060069610D-12-3.399273080D-16 0.000000000D+00 4.244354060D+04-2.385292919D+01 +NOH+_M biradical cation HF298=1163.44/-1.43 kJ ATcT C 2011 + 2 T11/11 N 1.00O 1.00H 1.00E -1.00 0.00 0 31.0135314 1163440.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.176 +-4.288857270D+04 7.252816830D+02-3.908306750D-01 1.088253208D-02-8.634541690D-06 + 3.963173000D-09-8.269837070D-13 0.000000000D+00 1.353543357D+05 2.864650747D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.176 + 9.515694330D+05-4.004696120D+03 9.399834490D+00-8.137050960D-04 1.585213582D-07 +-1.648990050D-11 7.079471310D-16 0.000000000D+00 1.629781326D+05-3.479842330D+01 +NOH-_M biradical anion HF298=224.03 +/-2.4 kJ ATcT C 2011 + 2 T11/11 N 1.00O 1.00H 1.00E 1.00 0.00 0 31.0146286 224030.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10371.473 + 8.862067280D+04-9.384643240D+02 6.935994380D+00-7.223103500D-04 4.583096540D-07 + 4.879044900D-10-3.331240770D-13 0.000000000D+00 3.054797035D+04-1.421483548D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10371.473 + 8.172965750D+05-3.070472309D+03 8.654099770D+00-5.047822030D-04 8.885898270D-08 +-8.400258040D-12 3.299096970D-16 0.000000000D+00 4.435770180D+04-2.780148847D+01 +HOONO_M Peroxynitrous acid HF298=-12.76+/-0.38 kJ Ruscic ATcT D 2013 + 3 T 3/14 H 1.00O 3.00N 1.00 0.00 0.00 0 63.0128800 -12760.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14301.661 +-4.135525900D+03 3.100830802D+02-4.739727960D+00 1.065471447D-01-4.665046430D-04 + 1.141748692D-06-1.157639446D-09 0.000000000D+00-4.228189270D+03 4.292221230D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14301.661 +-2.351458086D+04 2.156111330D+02 2.918010258D+00 1.987578127D-02-2.083259298D-05 + 1.155721954D-08-2.626722382D-12 0.000000000D+00-4.432965590D+03 1.260715752D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14301.661 + 8.794913890D+05-4.293525610D+03 1.489662943D+01-4.531811460D-04 5.769570990D-08 +-3.368232160D-12 5.068111490D-17 0.000000000D+00 2.120527831D+04-6.111519200D+01 +NH2_M AMIDOGEN RADICAL IUPAC Task Group for Selected Radicals B. Ruscic et al + 2 IU3/03 N 1.00H 2.00 0.00 0.00 0.00 0 16.0225800 186200.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9911.000 +-2.790344587D+04 4.257719860D+02 1.652609880D+00 5.526463870D-03-5.221624350D-06 + 4.112340910D-09-1.338074002D-12 0.000000000D+00 1.917549990D+04 1.384308120D+01 + 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9911.000 +-1.056033680D+06 6.015369960D+03-9.565892000D+00 1.524740935D-02-6.986589490D-06 + 1.626762810D-09-1.514421193D-13 0.000000000D+00-1.313378631D+04 8.810668480D+01 +NH2+_M ATcT A HF298=1269.973+/-0.169 kJ + 2 T09/09 N 1.00H 2.00E -1.00 0.00 0.00 0 16.0220714 1269973.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.634 +-3.012825031D+04 4.675895200D+02 1.364493498D+00 6.337344550D-03-6.238202960D-06 + 4.727013020D-09-1.501444451D-12 0.000000000D+00 1.493345689D+05 1.476268084D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.634 + 1.901558285D+06-5.977980550D+03 9.846108420D+00-7.421781210D-04 1.066400662D-07 +-7.687919970D-12 2.047350920D-16 0.000000000D+00 1.896172202D+05-4.419604370D+01 +NH2-_M ATcT A HF298=105.910+/-0.479 kJ + 2 T09/09 N 1.00H 2.00E 1.00 0.00 0.00 0 16.0231686 105910.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9923.524 +-8.016569250D+03 8.084737170D+01 3.952482600D+00-1.816736448D-03 5.925479030D-06 +-3.793408680D-09 7.934036500D-13 0.000000000D+00 1.110753566D+04 8.276627560D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9923.524 + 1.917440212D+06-6.293304800D+03 1.036618653D+01-1.017371794D-03 1.769605080D-07 +-1.649768339D-11 6.379772960D-16 0.000000000D+00 5.138118770D+04-4.787394250D+01 +ND2H_M Burcat G3B3 calc. HF298=-48.697 kJ + 3 A12/04 N 1.00D 2.00H 1.00 0.00 0.00 0 19.0428840 -52748.069 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.137 +-2.675051301D+02 1.912189409D+01 3.453371740D+00 7.922547840D-03-6.018665970D-05 + 2.164430437D-07-2.438122173D-10 0.000000000D+00-7.616270260D+03 4.441096640D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.137 +-4.856971580D+04 8.950405450D+02-2.011305094D+00 1.657256689D-02-1.408934397D-05 + 7.944224480D-09-2.104119381D-12 0.000000000D+00-1.163373730D+04 3.497786790D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.137 + 2.221289980D+06-8.451971330D+03 1.456423783D+01-1.400743752D-03 2.484261636D-07 +-2.368354311D-11 9.384194950D-16 0.000000000D+00 4.440581420D+04-7.479987780D+01 +NH2D_M Burcat G3B3 calc + 3 A12/04 N 1.00H 2.00D 1.00 0.00 0.00 0 18.0367220 -48696.635 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10018.070 +-3.596897510D+02 2.456032332D+01 3.333047520D+00 9.157442470D-03-6.618807380D-05 + 2.317196007D-07-2.816644226D-10 0.000000000D+00-7.140678420D+03 4.531549450D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10018.070 +-6.498046530D+04 1.072265729D+03-2.475622837D+00 1.624376724D-02-1.322401021D-05 + 6.948773350D-09-1.663273766D-12 0.000000000D+00-1.206409971D+04 3.774933800D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10018.070 + 2.640864229D+06-9.102278180D+03 1.424052433D+01-1.084511410D-03 1.528003771D-07 +-1.075585489D-11 2.755828878D-16 0.000000000D+00 4.982123210D+04-7.399950830D+01 +NH2O _M HF298=64.73+/-0.85 kJ Ruscic ATcT D 2013 + 3 T12/15 N 1.00H 2.00O 1.00 0.00 0.00 0 32.0220200 64730.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10488.468 + 1.091067361D+03-8.111300750D+01 6.365802700D+00-3.370244480D-02 2.348389639D-04 +-6.944182620D-07 7.813596110D-10 0.000000000D+00 6.777938310D+03-4.252764400D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10488.468 +-7.914917670D+04 1.202955378D+03-3.225918680D+00 2.115137671D-02-1.954541161D-05 + 1.002713929D-08-2.119722816D-12 0.000000000D+00 8.413259620D+02 4.453635230D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10488.468 + 1.983232564D+06-7.139246530D+03 1.328992386D+01-8.295965950D-04 1.145759332D-07 +-7.807037860D-12 1.869174025D-16 0.000000000D+00 5.053566650D+04-6.189607300D+01 +NH2O+_M HF298=945.38+/-0.84 kJ Ruscic ATcT D 2013 + 2 T 6/14 N 1.00H 2.00O 1.00E -1.00 0.00 0 32.0214714 945380.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9993.472 +-1.683594418D+05 2.444532889D+03-9.228589510D+00 3.119667868D-02-2.869702126D-05 + 1.500351786D-08-3.395581290D-12 0.000000000D+00 1.008001873D+05 7.871648490D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9993.472 + 2.133078730D+06-8.372275700D+03 1.459490779D+01-1.436054095D-03 2.597850337D-07 +-2.528725601D-11 1.023435920D-15 0.000000000D+00 1.637399728D+05-7.320171370D+01 +NH2O-_M HF298=36.12+/-1.8 kJ Ruscic ATcT D 2013 + 2 T 6/14 N 1.00H 2.00O 1.00E 1.00 0.00 0 32.0225686 36120.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10167.061 + 9.950458530D+03 3.988820840D+02-9.459309070D-01 1.694740266D-02-1.379997358D-05 + 6.527032150D-09-1.416292440D-12 0.000000000D+00 1.743379789D+03 2.976098758D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10167.061 + 1.432199846D+06-6.696420150D+03 1.419527611D+01-1.476289915D-03 2.965527508D-07 +-3.163475220D-11 1.386544312D-15 0.000000000D+00 4.290616870D+04-6.800771070D+01 +HNOH_M trans & Equil ATcT C 2011 HF298=100.9+/-0.98 kJ + 3 T11/11 H 2.00N 1.00O 1.00 0.00 0.00 0 32.0220200 100900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10256.315 +-1.299766659D+02 1.239274927D+01 3.533854680D+00 8.806273920D-03-8.669230030D-05 + 4.034606040D-07-5.966649410D-10 0.000000000D+00 1.086610730D+04 6.821409110D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10256.315 +-8.550116580D+04 1.591042881D+03-7.306781270D+00 3.572568030D-02-4.256202620D-05 + 2.710158721D-08-7.011867000D-12 0.000000000D+00 3.699926090D+03 6.558592570D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10256.315 + 1.728084272D+06-6.297507880D+03 1.243158758D+01-4.325482000D-04 1.913026336D-08 + 3.759331210D-12-3.706404450D-16 0.000000000D+00 4.952487400D+04-5.559626850D+01 +HNOH_M cis radical ATcT C 2011 HF298=116.99+/-1.31 kJ + 3 T11/11 H 2.00N 1.00O 1.00 0.00 0.00 0 32.0220200 116990.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10546.933 + 1.101574010D+03-8.295092210D+01 6.455583190D+00-3.561851620D-02 2.543449765D-04 +-7.841656410D-07 9.496111220D-10 0.000000000D+00 1.306093335D+04-4.422428510D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10546.933 +-8.476981640D+04 1.405251580D+03-5.269909980D+00 2.955687777D-02-3.352153400D-05 + 2.065388347D-08-5.207101610D-12 0.000000000D+00 6.295022580D+03 5.502856900D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10546.933 + 1.785382300D+06-6.446801380D+03 1.272892668D+01-5.938989670D-04 6.066054280D-08 +-1.458047527D-12-1.137198932D-16 0.000000000D+00 5.241015960D+04-5.727692050D+01 +HNOH+_M cation trans & Equil ATcT C 2011 HF298=1019.22+/-1.87 kJ + 2 T11/11 H 2.00N 1.00O 1.00E -1.00 0.00 0 32.0214714 1019220.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9991.397 +-1.996761895D+05 2.998577030D+03-1.272616124D+01 4.119034180D-02-4.218543010D-05 + 2.375612738D-08-5.617760760D-12 0.000000000D+00 1.071208259D+05 9.790273240D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9991.397 + 2.006572753D+06-7.897370160D+03 1.415217297D+01-1.240478661D-03 2.142592515D-07 +-1.990765841D-11 7.694519310D-16 0.000000000D+00 1.696177605D+05-6.980735710D+01 +HNOH+_M cis cation radical ATcT C 2011 HF298=1048.3+/-1.88 kJ + 2 T11/11 H 2.00N 1.00O 1.00E -1.00 0.00 0 32.0214714 1048300.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.326 +-1.750690353D+05 2.728402195D+03-1.165980583D+01 3.930570600D-02-4.024147340D-05 + 2.270910437D-08-5.391942150D-12 0.000000000D+00 1.119908261D+05 9.155998420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.326 + 1.953378306D+06-7.811924810D+03 1.422201286D+01-1.298340478D-03 2.310411884D-07 +-2.212641406D-11 8.814968200D-16 0.000000000D+00 1.724628823D+05-7.010472860D+01 +HNOH-_M anion radical ATcT C 2011 HF298=79.15+/-2.05 kJ + 2 T11/11 H 2.00N 1.00O 1.00E 1.00 0.00 0 32.0225686 79150.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11170.870 + 1.058077398D+05-1.024194008D+03 6.395995670D+00 6.219092340D-03-8.591887760D-06 + 6.840147750D-09-2.083327827D-12 0.000000000D+00 1.358981778D+04-1.261194976D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11170.870 + 1.706898935D+06-5.902700700D+03 1.259529907D+01-6.078907620D-04 7.379688160D-08 +-3.793047770D-12 2.356275909D-17 0.000000000D+00 4.451038090D+04-5.525856510D+01 +NH3_M Amonia RRHO G3B3 Calculations Burcat HF298=-45.567+/-0.03 kJ (Active Tables) + 3 T12/04 H 3.00N 1.00 0.00 0.00 0.00 0 17.0305600 -45567.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.512 +-3.969656020D+02 2.677465300D+01 3.282598830D+00 9.726799600D-03-6.982624560D-05 + 2.473738169D-07-3.241769680D-10 0.000000000D+00-6.767587620D+03 3.180647630D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.512 +-6.923097090D+04 1.082323341D+03-2.164172163D+00 1.457535955D-02-1.142793378D-05 + 5.828056060D-09-1.302402573D-12 0.000000000D+00-1.179178109D+04 3.483398130D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.512 + 3.068093467D+06-9.742221370D+03 1.389618631D+01-7.560524970D-04 5.377927410D-08 + 2.624956558D-12-4.106593360D-16 0.000000000D+00 5.509291850D+04-7.415605930D+01 +NH3+_M ATcT A HF298=943.294+/-0.03 kJ Vib etc Burcat G3B3 calc + 2 T09/09 N 1.00H 3.00E -1.00 0.00 0.00 0 17.0300114 943294.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10094.047 +-3.301345740D+04 7.675416620D+02-1.808432615D+00 1.801552902D-02-1.966753791D-05 + 1.299068068D-08-3.536404510D-12 0.000000000D+00 1.088558835D+05 3.200306510D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10094.047 + 2.953453249D+06-9.297311240D+03 1.376568851D+01-7.561620160D-04 6.204477950D-08 + 9.561462050D-13-3.065357829D-16 0.000000000D+00 1.711432993D+05-7.179798850D+01 +NH3-_M Amonia anion HF298=25.2+/-1.8 kJ Ruscic ATcT D thermal + 2 T 1/16 N 1.00H 3.00E 1.00 0.00 0.00 0 17.0311086 25200.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.785 +-1.212272518D+05 1.805460487D+03-6.124613920D+00 2.365933727D-02-1.576674002D-05 + 4.669490430D-09-3.707476990D-13 0.000000000D+00-6.757822230D+03 5.796598860D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.785 + 1.095226951D+06-6.326120570D+03 1.428027498D+01-1.599610551D-03 3.367814420D-07 +-3.727505470D-11 1.682135412D-15 0.000000000D+00 3.858855390D+04-7.182634290D+01 +NH2OH_M cis HF298=-25.23+/-1.41 kJ ATcT C 2011 + 3 T02/12 N 1.00H 3.00O 1.00 0.00 0.00 0 33.0299600 -25230.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10765.371 + 4.175412190D+02-4.222886150D+01 5.565102670D+00-2.701312688D-02 2.188902810D-04 +-7.190681880D-07 9.473793410D-10 0.000000000D+00-4.208218830D+03-9.164581140D-01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10765.371 +-1.343700831D+05 2.273488197D+03-1.100906360D+01 4.685645270D-02-5.353766890D-05 + 3.314418820D-08-8.386500090D-12 0.000000000D+00-1.482736060D+04 8.584352460D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10765.371 + 2.729843703D+06-9.790479390D+03 1.701887726D+01-8.224380780D-04 7.044522380D-08 + 5.910007950D-13-3.132986091D-16 0.000000000D+00 5.592258410D+04-8.857233980D+01 +NH2OH+_M HF298=854.33+/-1.75 kJ ATcT C 2011 + 2 T02/12 N 1.00H 3.00O 1.00E -1.00 0.00 0 33.0294114 854330.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11439.145 +-1.186864951D+05 1.940281030D+03-8.024957050D+00 3.870734890D-02-4.290213120D-05 + 2.626011865D-08-6.612527680D-12 0.000000000D+00 9.230116550D+04 7.081400930D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11439.145 + 2.878269756D+06-9.951763230D+03 1.710176769D+01-8.582168970D-04 8.049010140D-08 +-8.707487060D-13-2.305009969D-16 0.000000000D+00 1.630167589D+05-8.797397830D+01 +NH4+_M HF298=637.9+/-0.21 kJ Ruscic ATcT D 2013 + 2 T 3/14 N 1.00H 4.00E -1.00 0.00 0.00 0 18.0379514 637900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9978.772 +-2.668499739D+05 3.763232610D+03-1.571425392D+01 4.549050890D-02-4.380257260D-05 + 2.464672711D-08-5.962048890D-12 0.000000000D+00 5.738929280D+04 1.112143181D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9978.772 + 4.141861060D+06-1.442064872D+04 2.011886505D+01-1.971458109D-03 3.112632741D-07 +-2.602865722D-11 8.893761900D-16 0.000000000D+00 1.655766599D+05-1.201530580D+02 +NH4Br(S)_M AMONIUM Bromide HF298=-270.333+/-1.6 kJ REF=Pedley CRC Handbook 1994 + 1 T 7/13 N 1.00H 4.00BR 1.00 0.00 0.00 0 97.9425000 -270333.000 + 200.000 411.000 5 -2.0 -1.0 0.0 1.0 2.0 0.0 0.0 0.0 16954.000 +-7.581305120D+07 1.020459473D+06-4.993974710D+03 1.064455723D+01-8.311293610D-03 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-5.011693840D+06 2.865917171D+04 +NH4Br(S) AMONIUM Bromide HF298=-270.333+/-1.6 kJ REF=Pedley CRC handbook 1994 + 2 T 7/13 N 1.00H 4.00BR 1.00 0.00 0.00 0 97.9425000 -270333.000 + 411.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16954.000 +-2.571607588D+08 2.425568426D+06-9.345425770D+03 1.885574938D+01-2.094533051D-02 + 1.218843845D-05-2.904279806D-09 0.000000000D+00-1.260215195D+07 5.516263010D+04 + 1000.000 1500.000 6 -2.0 -1.0 0.0 1.0 2.0 3.0 0.0 0.0 16954.000 +-1.042753040D+09 4.232422280D+06-6.837131780D+03 5.522094060D+00-2.208960280D-03 + 3.518881760D-07 0.000000000D+00 0.000000000D+00-2.557768996D+07 4.643492380D+04 +NO-_M Oxonitrate HF298=81.713+/-0.11 kJ Ruscic ATcT C 2011 thermal electron + 2 T 4/16 N 1.00O 1.00E 1.00 0.00 0.00 0 30.0066886 81713.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8698.176 +-5.664547450D+04 8.933521110D+02-1.732045981D+00 1.362789331D-02-1.499603985D-05 + 8.474372530D-09-1.955921379D-12 0.000000000D+00 4.575166810D+03 3.436861750D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8698.176 +-2.543889254D+04-4.804913400D+02 4.852440840D+00-1.188638110D-04 3.065873704D-08 +-3.502129360D-12 1.618821109D-16 0.000000000D+00 1.110479196D+04-3.903301010D+00 +NO2+_M HF298=964.409 kJ REF= ATcT A 2005 + 2 ATcT A N 1.00O 2.00E -1.00 0.00 0.00 0 46.0049914 964409.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10318.142 + 1.211251602D+04-1.802025153D+02 4.591363990D+00 5.266134640D-04 4.206430130D-06 +-4.547153340D-09 1.455418638D-12 0.000000000D+00 1.156372414D+05 1.493901356D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10318.142 + 2.665920126D+05-1.951303684D+03 7.879414540D+00-1.025897586D-04-3.767553850D-08 + 1.070750552D-11-5.622029250D-16 0.000000000D+00 1.257190383D+05-2.126704430D+01 +NO2_M cyclo N(OO) HF298=351.69+/-1.47 kJ REF=ATcT C 2011 + 3 T10/11 N 1.00O 2.00 0.00 0.00 0.00 0 46.0055400 351690.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10396.296 + 2.287669908D+02-7.965342990D+00 3.938417450D+00 5.938271270D-03-9.135249530D-05 + 5.321948980D-07-9.027462110D-10 0.000000000D+00 4.108239000D+04 6.227777360D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10396.296 + 1.115119009D+04 7.336085660D+01 1.223798032D+00 1.519006037D-02-1.858470345D-05 + 1.145046791D-08-2.862594534D-12 0.000000000D+00 4.102065590D+04 1.887683855D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10396.296 +-1.332541285D+05-7.239373930D+02 7.524278740D+00-2.054623593D-04 4.476401910D-08 +-5.082422990D-12 2.339065462D-16 0.000000000D+00 4.386257190D+04-1.633124258D+01 +NO2+_M cyclo N(OO)+ cation HF298=1364.94+/-1.94 kJ REF=ATcT C 2011 + 2 T10/11 N 1.00O 2.00E -1.00 0.00 0.00 0 46.0049914 1364940.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10378.131 + 3.152728841D+04-1.996595840D+02 2.764357224D+00 1.062122654D-02-1.185775163D-05 + 6.600863780D-09-1.489739015D-12 0.000000000D+00 1.642030834D+05 9.606349700D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10378.131 +-8.866442210D+04-8.779789910D+02 7.641076430D+00-2.530141379D-04 5.543442690D-08 +-6.320422360D-12 2.917449330D-16 0.000000000D+00 1.667116852D+05-1.807171369D+01 +NO2-_M cyclo N(OO)- anion HF298=286.43+/-1.6 kJ REF=ATcT C 2011 + 2 T10/11 N 1.00O 2.00E 1.00 0.00 0.00 0 46.0060886 286430.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10173.430 +-5.358785340D+04 1.118304145D+03-4.282350990D+00 2.618914098D-02-2.968594008D-05 + 1.706916197D-08-3.988199480D-12 0.000000000D+00 2.824121563D+04 4.974071740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10173.430 +-1.197126137D+05-1.031383069D+03 7.760529730D+00-3.021583331D-04 6.650944940D-08 +-7.608528530D-12 3.520728820D-16 0.000000000D+00 3.778137210D+04-1.932111156D+01 +NOO_M HF298=410.20+/-1.7 kJ REF=ATcT C 2011 + 3 T 2/12 N 1.00O 2.00 0.00 0.00 0.00 0 46.0055400 410200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10969.655 +-1.657572919D+03 9.375012210D+01 2.229255092D+00 1.005475450D-02 3.770122080D-05 +-3.219185430D-07 6.459826970D-10 0.000000000D+00 4.769107230D+04 1.489676988D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10969.655 +-2.639710066D+04 5.887266700D+02-1.217064631D+00 2.334684860D-02-3.157383570D-05 + 2.123138056D-08-5.699035580D-12 0.000000000D+00 4.545743500D+04 3.339479270D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10969.655 +-2.326643414D+05-2.057083141D+02 7.120211380D+00-3.676749860D-05 6.026969860D-09 +-4.903379770D-13 1.495084683D-17 0.000000000D+00 4.773499900D+04-1.184842586D+01 +NOO+_M HF298=1408.9+/-3.63 kJ REF=ATcT C 2011 + 2 T 2/12 N 1.00O 2.00E -1.00 0.00 0.00 0 46.0049914 1408900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10378.089 + 3.144020747D+04-1.992303709D+02 2.765890152D+00 1.060911398D-02-1.183646166D-05 + 6.585154650D-09-1.485414915D-12 0.000000000D+00 1.694874107D+05 1.029430696D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10378.089 +-8.824698840D+04-8.794212660D+02 7.642076460D+00-2.533943177D-04 5.551545160D-08 +-6.329470140D-12 2.921559468D-16 0.000000000D+00 1.720081208D+05-1.738697491D+01 +NOO-_M HF298=154.11+/-1.6 kJ REF=ATcT C 2011 + 2 T 2/12 N 1.00O 2.00E 1.00 0.00 0.00 0 46.0060886 154110.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10597.048 + 1.829966159D+04-1.392676659D+02 3.009730645D+00 1.021488739D-02-1.167039109D-05 + 6.631704340D-09-1.523344429D-12 0.000000000D+00 1.812928518D+04 9.455323020D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10597.048 +-1.051027679D+05-7.070033560D+02 7.519145240D+00-2.056848885D-04 4.518853570D-08 +-5.162553810D-12 2.386567887D-16 0.000000000D+00 2.007784040D+04-1.592987069D+01 +NO3+_M ATcT A HF298=1292.57+/-1.09 kJ + 2 T09/09 N 1.00O 3.00E -1.00 0.00 0.00 0 62.0043914 1292570.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12518.804 +-1.002199772D+05 1.580031856D+03-5.775111850D+00 3.742954000D-02-4.334505500D-05 + 2.539266209D-08-6.026673020D-12 0.000000000D+00 1.465148672D+05 5.888694610D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12518.804 +-2.008506217D+05-1.302459298D+03 1.097120386D+01-3.897799220D-04 8.658077970D-08 +-9.986268940D-12 4.655551360D-16 0.000000000D+00 1.591571467D+05-3.666104430D+01 +NO3-_M Gurvich,1989 HF298=-312.185+/-0.65 REF=ATcT A + 2 ATcT A N 1.00O 3.00E 1.00 0.00 0.00 0 62.0054886 -312185.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10773.105 +-4.349108520D+04 1.232693790D+03-8.035035410D+00 4.756726430D-02-6.020047200D-05 + 3.833186530D-08-9.845341100D-12 0.000000000D+00-4.397407910D+04 6.738786660D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10773.105 +-3.864253980D+05-1.186090035D+03 1.084127278D+01-3.229412880D-04 6.902166240D-08 +-7.703126360D-12 3.492057980D-16 0.000000000D+00-3.501392920D+04-3.752140960D+01 +NT_M Tritium Nitrogen (g) HF298=124.1604+/-2. kcal Burcat G3B3 + 2 T10/10 T 1.00N 1.00 0.00 0.00 0.00 0 17.0227 519487.114 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8652.378 + 1.378087472D+04-2.532875037D+02 5.424971340D+00-7.423850330D-03 1.422868814D-05 +-1.109823873D-08 3.187702410D-12 0.000000000D+00 6.257616330D+04-7.072612970D+00 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8652.378 +-1.245358329D+05-3.017284214D+02 4.234312730D+00 3.750641820D-04-1.226582480D-07 + 2.061687173D-11-1.305074418D-15 0.000000000D+00 6.270553570D+04-2.497708585D+00 +NT3_M Tritium Amonia HF298=-76.178+/-8. kJ Burcat G3B3 + 3 T09/12 N 1.00T 3.00 0.00 0.00 0.00 0 23.0548 -76178.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10331.186 + 3.396398150D+01 2.464154025D+00 3.764151290D+00 6.224388410D-03-7.188526750D-05 + 3.571785140D-07-5.035747690D-10 0.000000000D+00-1.040707747D+04 2.898457925D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10331.186 + 2.710854282D+04-1.620651729D+02 3.020815450D+00 6.505007490D-03 8.772692560D-07 +-3.462568790D-09 1.188596015D-12 0.000000000D+00-9.339003050D+03 5.601102390D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10331.186 + 9.844345510D+05-5.681433880D+03 1.387179581D+01-1.456290378D-03 3.084252322D-07 +-3.432568680D-11 1.557137570D-15 0.000000000D+00 2.244440154D+04-6.699578830D+01 +N2-_M ATcT C 2011 HF298=189.84+/-2.11 + 2 T 6/11 N 2.00E 1.00 0.00 0.00 0.00 0 28.0140286 189840.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.282 +-8.146299050D+04 9.063688770D+02-1.520484630D-01 6.023298880D-03-2.897285710D-06 +-4.118738800D-11 3.206694740D-13 0.000000000D+00 1.719816505D+04 2.638093707D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.282 + 2.169589185D+05-1.275086082D+03 5.391083370D+00-3.198846620D-04 7.310892810D-08 +-8.201810170D-12 3.739937930D-16 0.000000000D+00 2.925968507D+04-9.014840230D+00 +N2H_M Burcat G3B3 calc HF298=60.176 kcal . + 3 T 1/06 N 2.00H 1.00 0.00 0.00 0.00 0 29.0214200 251776.384 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 +-1.341564522D+02 9.013952070D+00 3.761191920D+00 3.150900178D-03-2.124635640D-05 + 6.462629190D-08-5.125968310D-11 0.000000000D+00 2.905289083D+04 5.138193520D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 +-2.234849766D+04 3.799796780D+02 1.747089322D+00 4.729753260D-03-7.588910180D-08 +-1.751925418D-09 6.583999590D-13 0.000000000D+00 2.731434238D+04 1.680375906D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 + 9.759574290D+05-4.187312640D+03 9.644079210D+00-9.381345650D-04 1.899951707D-07 +-2.042744637D-11 9.020082270D-16 0.000000000D+00 5.440933700D+04-3.669269970D+01 +N2H_M ATcT C 2011 HF298=249.484+/-0.54 kJ . + 3 T 8/11 N 2.00H 1.00 0.00 0.00 0.00 0 29.0214200 249484.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 +-1.341564522D+02 9.013952070D+00 3.761191920D+00 3.150900178D-03-2.124635640D-05 + 6.462629190D-08-5.125968310D-11 0.000000000D+00 2.877718198D+04 5.138193520D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 +-2.234849766D+04 3.799796780D+02 1.747089322D+00 4.729753260D-03-7.588910180D-08 +-1.751925418D-09 6.583999590D-13 0.000000000D+00 2.703863353D+04 1.680375906D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9973.409 + 9.759574290D+05-4.187312640D+03 9.644079210D+00-9.381345650D-04 1.899951707D-07 +-2.042744637D-11 9.020082270D-16 0.000000000D+00 5.413362810D+04-3.669269970D+01 +N2H-_M HF298=168.87+/-2.12 kJ ATcT C 2011 + 2 T 9/11 N 2.00H 1.00E 1.00 0.00 0.00 0 29.0219686 168970.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11402.123 + 1.550073897D+03-4.689792770D+02 8.166330650D+00-6.833146030D-03 1.167247703D-05 +-8.394890700D-09 2.252341939D-12 0.000000000D+00 2.078087927D+04-1.846628649D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11402.123 + 3.712614450D+05-1.835891344D+03 8.231916420D+00-4.572796730D-04 9.575473330D-08 +-1.055247022D-11 4.745666080D-16 0.000000000D+00 2.955256209D+04-2.292071110D+01 +HN2O2_M radical HN*NO2 HF298=43.73 +/-35. kcal Burcat Mopac 2000 PM3 + 3 T 3/13 N 2.00O 2.00H 1.00 0.00 0.00 0 61.0202200 182966.320 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13541.349 + 5.180473320D+03-3.646200410D+02 1.334763642D+01-1.067357562D-01 7.098127970D-04 +-2.038392678D-06 2.279713674D-09 0.000000000D+00 2.155062052D+04-2.892012506D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13541.349 + 3.767642990D+04-5.053042710D+02 5.177277990D+00 1.447768237D-02-1.207082162D-05 + 4.394728120D-09-4.497962600D-13 0.000000000D+00 2.292213140D+04-2.685778099D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13541.349 + 2.188524285D+05-2.921339661D+03 1.415613914D+01-4.150028560D-04 2.032676819D-08 + 2.737216049D-12-2.702657053D-16 0.000000000D+00 3.523787980D+04-5.441907420D+01 +N2H2_M Trans,cis,& 1,1 in equilibrium. HF298=200.219+/-0.543 ATcT C 2011 + 3 T 9/11 N 2.00H 2.00 0.00 0.00 0.00 0 30.0293600 200219.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9996.961 +-4.684621200D+02 3.105465277D+01 3.185638910D+00 1.075111468D-02-7.469825300D-05 + 2.544127344D-07-3.184292930D-10 0.000000000D+00 2.277747320D+04 6.690111560D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9996.961 +-1.385224704D+05 2.171346411D+03-8.410085980D+00 3.004285170D-02-2.707145858D-05 + 1.412208350D-08-3.102835755D-12 0.000000000D+00 1.262949898D+04 7.280748700D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9996.961 + 5.582073380D+06-1.581816401D+04 1.845116316D+01-7.760644200D-05-6.578854220D-07 + 1.430474536D-10-9.249309720D-15 0.000000000D+00 1.248877277D+05-1.070727074D+02 +N2H2_M cis Diazine HNNH HF298=222.465+/-0.81 kJ ATcT C 2011 + 3 T 9/11 N 2.00H 2.00 0.00 0.00 0.00 0 30.0293600 222465.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.341 +-5.612106080D+02 3.743915670D+01 3.009162835D+00 1.326691284D-02-9.433728480D-05 + 3.346697490D-07-4.543157080D-10 0.000000000D+00 2.543421828D+04 7.401836500D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.341 +-1.297738285D+05 1.963924147D+03-6.687655610D+00 2.369357076D-02-1.634937072D-05 + 5.109296930D-09-3.504514180D-13 0.000000000D+00 1.620665947D+04 6.384807720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.341 + 2.054028043D+06-8.318332000D+03 1.484281242D+01-1.606732305D-03 3.081092738D-07 +-3.169565650D-11 1.350469385D-15 0.000000000D+00 7.619984840D+04-7.547220540D+01 +N2H2_M Isodiazene H2NN HF298=300.938+/-0.785kJ ATcT C 2011 + 3 T 9/11 N 2.00H 2.00 0.00 0.00 0.00 0 30.0293600 300938.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10053.769 +-4.803272910D+02 3.309123990D+01 3.091018009D+00 1.266835630D-02-9.339546870D-05 + 3.360285740D-07-4.264911880D-10 0.000000000D+00 3.487907380D+04 6.972877310D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10053.769 +-7.471920660D+04 1.220240359D+03-3.248222220D+00 1.734912321D-02-1.078951510D-05 + 3.168949910D-09-2.711358039D-13 0.000000000D+00 2.927780250D+04 4.369680870D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10053.769 + 1.951578205D+06-8.101394500D+03 1.487191113D+01-1.660076800D-03 3.252778760D-07 +-3.404561360D-11 1.470844144D-15 0.000000000D+00 8.412143550D+04-7.532980720D+01 +H2NN+_M Isodiazene+ HF298=1144.42+/-1.46 kJ ATcT C 2011 + 2 T 9/11 N 2.00H 2.00E -1.00 0.00 0.00 0 30.0288114 1144420.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10095.356 +-3.295118650D+04 9.266378800D+02-3.354703400D+00 2.221158796D-02-2.166446201D-05 + 1.227429702D-08-2.996826685D-12 0.000000000D+00 1.324327085D+05 4.323364030D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10095.356 + 1.976203081D+06-7.679160710D+03 1.412296583D+01-1.258223657D-03 2.220426615D-07 +-2.108003855D-11 8.324141770D-16 0.000000000D+00 1.833246609D+05-6.922343950D+01 +H2NN-_M Isodiazene- HF298=374.07+/-1.71 kJ ATcT C 2011 + 2 T 9/11 N 2.00H 2.00E 1.00 0.00 0.00 0 30.0299086 374070.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10095.356 +-3.295139510D+04 9.266402610D+02-3.354714280D+00 2.221161349D-02-2.166449451D-05 + 1.227431835D-08-2.996832338D-12 0.000000000D+00 3.978141590D+04 4.484157840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10095.356 + 1.976204135D+06-7.679163310D+03 1.412296832D+01-1.258224843D-03 2.220429591D-07 +-2.108007612D-11 8.324160530D-16 0.000000000D+00 9.067339720D+04-6.761558210D+01 +HNNH+_M Trans HF298=1131.88+/-0.72 kJ ATcT C 2011 . + 2 T 9/11 N 2.00H 2.00E -1.00 0.00 0.00 0 30.0288114 1131880.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10172.980 + 1.038374080D+05-7.216201040D+02 3.889413660D+00 8.068598440D-03-7.284117680D-06 + 4.746644980D-09-1.385429252D-12 0.000000000D+00 1.391302463D+05 6.857675320D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10172.980 + 2.044452560D+06-7.629993130D+03 1.401070210D+01-1.195062645D-03 2.054768459D-07 +-1.897648357D-11 7.282014380D-16 0.000000000D+00 1.817203961D+05-6.840681660D+01 +HNNH+_M cis HF298=1156.7+/-1.29 kJ ATcT C 2011 . + 2 T 9/11 N 2.00H 2.00E -1.00 0.00 0.00 0 30.0288114 1156700.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10309.697 + 2.287337127D+05-2.403729834D+03 1.208046010D+01-9.435553800D-03 1.237420083D-05 +-6.569088500D-09 1.256856761D-12 0.000000000D+00 1.503015552D+05-4.642376310D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10309.697 + 2.063243712D+06-7.554423790D+03 1.406523064D+01-1.241032969D-03 2.187712707D-07 +-2.072573403D-11 8.161268440D-16 0.000000000D+00 1.842996948D+05-6.835309470D+01 +HNNH-_M trans HF298=256.24+/-1.62 kJ ATcT C 2011 . + 2 T 9/11 N 2.00H 2.00E 1.00 0.00 0.00 0 30.0299086 256240.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10222.879 + 4.053620840D+04 1.253910083D+02-4.207826620D-01 1.866715881D-02-1.966849071D-05 + 1.195482693D-08-3.080941641D-12 0.000000000D+00 2.968730350D+04 2.554417638D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10222.879 + 1.725702068D+06-6.961653690D+03 1.387745437D+01-1.227000223D-03 2.243325923D-07 +-2.203606512D-11 8.989011440D-16 0.000000000D+00 7.172378880D+04-6.629943280D+01 +HNNH-_M cis HF298=271.42+/-1.62 kJ ATcT C 2011 . + 2 T 9/11 N 2.00H 2.00E 1.00 0.00 0.00 0 30.0299086 271420.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10576.519 + 6.962994970D+02 3.835183660D+02-2.721031252D-01 1.693699774D-02-1.632979180D-05 + 9.365451620D-09-2.350591037D-12 0.000000000D+00 2.991654469D+04 2.593725459D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10576.519 + 1.650006369D+06-6.758218390D+03 1.390315598D+01-1.278935890D-03 2.416034079D-07 +-2.445888612D-11 1.025475140D-15 0.000000000D+00 7.218528820D+04-6.582674600D+01 +N2H2O2_M NitroAmine NH2NO2 HF298=0.977+/-2 kcal Burcat G3B3 + 3 T05/16 N 2.00H 2.00O 2.00 0.00 0.00 0 62.0281600 4087.768 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12434.493 + 1.503193554D+03-1.283199166D+02 8.302790450D+00-7.000472380D-02 5.406651030D-04 +-1.592149619D-06 1.816745985D-09 0.000000000D+00-6.196004860D+02-7.950996130D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12434.493 +-2.989543245D+04 7.513087910D+02-4.648047440D+00 4.492502680D-02-5.243462900D-05 + 3.228470750D-08-8.113668620D-12 0.000000000D+00-4.096956530D+03 4.994647740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12434.493 + 1.623690325D+06-7.779746470D+03 1.976183414D+01-1.013002986D-03 1.538116879D-07 +-1.216739420D-11 3.833115490D-16 0.000000000D+00 4.396813270D+04-9.799435190D+01 +N2O2_M cis HF298=171.06+/-0.14 kJ Ruscic ATcT D 2013 + 3 T 3/14 N 2.00O 2.00 0.00 0.00 0.00 0 60.0122800 171060.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14597.498 +-4.965628420D+03 3.552583680D+02-5.909170740D+00 1.472087057D-01-8.608767050D-04 + 2.623631367D-06-3.236255400D-09 0.000000000D+00 1.768614061D+04 4.627634560D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14597.498 + 1.139224055D+04-4.181643150D+02 8.980080160D+00-5.822982800D-03 1.660770393D-05 +-1.508483949D-08 4.748847320D-12 0.000000000D+00 2.045665617D+04-1.747744668D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14597.498 + 3.894469300D+05-2.725007752D+03 1.199542589D+01-7.944616670D-04 1.759804731D-07 +-2.029393512D-11 9.471005950D-16 0.000000000D+00 3.390089930D+04-4.107173270D+01 +H2N2O_M H2N-N=O Burcat G3B3 HF298=19.646+/-2 kcal + 3 T 1/12 H 2.00N 2.00O 1.00 0.00 0.00 0 46.0287600 82198.864 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12084.716 + 5.547034520D+02 9.613335820D+00 2.261779434D+00 3.986219820D-02-2.942582715D-04 + 1.195826618D-06-1.787905215D-09 0.000000000D+00 8.454382910D+03 1.129734615D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12084.716 +-7.268297210D+04 1.298442046D+03-5.233585370D+00 3.602248510D-02-3.984500670D-05 + 2.358501846D-08-5.712738980D-12 0.000000000D+00 2.511839167D+03 5.463161820D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12084.716 + 1.776362228D+06-7.117930570D+03 1.594482656D+01-6.187667600D-04 5.822143900D-08 +-6.109809340D-13-1.703125175D-16 0.000000000D+00 5.109415830D+04-7.603214650D+01 +N2H3_M Hydrazine Radical HF298=224.856+/-0.91 kJ ATcT C 2011 . + 3 T 7/11 N 2.00H 3.00 0.00 0.00 0.00 0 31.0373000 224856.000 + 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 10634.472 + 3.736670550D+00 1.178638304D-02-1.843647930D-04 1.174323657D-06-2.351480436D-09 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.576938299D+04 5.943670490D+00 + 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 10634.472 + 3.333828220D+00 1.938390630D-03 2.106401154D-05-2.893245289D-08 1.185550772D-11 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.582915010D+04 8.202427980D+00 + 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 10634.472 + 4.162571650D+00 7.153279030D-03-2.406097098D-06 3.710356010D-10-2.150395988D-14 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.526586223D+04 2.199260509D+00 +N2H3+_M Hydrazine Radica cation H2NNH*+ HF298=964.58+/-1.13 kJ ATcT C 2011 + 2 T 9/11 N 2.00H 3.00E -1.00 0.00 0.00 0 31.0367514 964580.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10090.074 +-1.888582998D+05 3.188054840D+03-1.555992975D+01 5.177256400D-02-5.396132550D-05 + 3.111813454D-08-7.514339370D-12 0.000000000D+00 9.997082460D+04 1.123244659D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10090.074 + 3.035382843D+06-1.154485789D+04 1.872970122D+01-1.600929411D-03 2.560294173D-07 +-2.178781685D-11 7.620722620D-16 0.000000000D+00 1.855730458D+05-1.028946909D+02 +N2H3-_M HF298=236.8+/-2.5 kJ ATcT D 2013 . + 2 T 2/14 N 2.00H 3.00E 1.00 0.00 0.00 0 31.0378486 236800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11402.839 +-8.098484340D+04 1.454991325D+03-6.091469480D+00 3.560851900D-02-4.036722430D-05 + 2.610894042D-08-7.063249580D-12 0.000000000D+00 2.046061810D+04 5.860176770D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11402.839 + 2.592188168D+06-1.007087478D+04 1.844634769D+01-1.664274299D-03 2.926292514D-07 +-2.757071435D-11 1.077200055D-15 0.000000000D+00 8.841821090D+04-9.719979280D+01 +N2H4+_M Hydrazine cation H2NNH2+ HF298=879.85+/-2.36 kJ ATcT C 2011 + 2 T 9/11 N 2.00H 4.00E -1.00 0.00 0.00 0 32.0446914 879850.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11490.614 +-1.577209299D+05 2.390471541D+03-1.157355521D+01 5.316985560D-02-6.094092430D-05 + 3.746959920D-08-9.359037650D-12 0.000000000D+00 9.322828990D+04 8.783444990D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11490.614 + 3.177881150D+06-1.105878121D+04 1.946142132D+01-5.827006790D-04-9.941632060D-09 + 1.169098929D-11-8.817103930D-16 0.000000000D+00 1.724918586D+05-1.048955294D+02 +N2H4-_M Hydrazin anion HF298=190.83+/-3.6 kJ Ruscic ATcT D 2013 thermal + 2 T06/15 N 2.00H 4.00E 1.00 0.00 0.00 0 32.0457886 190830.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11578.589 +-1.758746423D+05 3.553299520D+03-2.033740348D+01 7.423969850D-02-7.977055740D-05 + 4.538655390D-08-1.069646571D-11 0.000000000D+00 5.500288510D+03 1.367925086D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11578.589 + 1.758169031D+06-9.726871430D+03 2.177378176D+01-1.946030223D-03 3.777268840D-07 +-3.920643770D-11 1.681096585D-15 0.000000000D+00 7.765289830D+04-1.178354327D+02 +NH4NO3_M gas HF298=-230.6+/-3. kJ REF=K Irakura JPC A 114,(2010),11651 + 3 T07/12 N 2.00H 4.00O 3.00 0.00 0.00 0 80.0434400 -230600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19221.415 +-4.523801340D+03 2.714842673D+02-2.508561420D+00 1.011153045D-01-4.226872880D-04 + 1.131237757D-06-1.240352471D-09 0.000000000D+00-3.096118295D+04 3.596674730D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19221.415 +-6.552021790D+04 1.071261821D+03-2.688185859D+00 4.868033150D-02-4.572490710D-05 + 2.346048258D-08-5.124563590D-12 0.000000000D+00-3.506019270D+04 4.556261570D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19221.415 + 2.561954900D+06-1.304202135D+04 3.223860010D+01-2.604225248D-03 5.046638630D-07 +-5.231420370D-11 2.241188397D-15 0.000000000D+00 4.521686240D+04-1.737769509D+02 +N2O_M cyclo O(NN) HF298=350.62+/-1.69 kJ REF=ATcT C 2011 + 3 T10/11 N 2.00O 1.00 0.00 0.00 0.00 0 44.0128800 350620.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11090.501 +-2.530747447D+03 1.620769665D+02 1.845126587D-01 3.904120510D-02-1.627251672D-04 + 3.856895060D-07-3.722616600D-10 0.000000000D+00 4.029931090D+04 2.137082874D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11090.501 + 2.944237655D+04-5.056700500D+02 6.781813530D+00-2.452121322D-03 6.642807180D-06 +-5.865947480D-09 1.798368478D-12 0.000000000D+00 4.318855290D+04-1.071700641D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11090.501 + 1.755680767D+05-1.469273574D+03 8.055569710D+00-4.138725330D-04 9.056516030D-08 +-1.034307874D-11 4.789687740D-16 0.000000000D+00 4.877789280D+04-2.067086658D+01 +N2O+_M O(NN)+ cyclo HF298=1516.52+/-2.66 kJ REF=ATcT C 2011 + 2 T10/11 N 2.00O 1.00E -1.00 0.00 0.00 0 44.0123314 1510320.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10509.273 + 1.448421298D+04-2.033252204D+02 3.863543400D+00 6.579991180D-03-5.972579540D-06 + 2.621023158D-09-4.476283860D-13 0.000000000D+00 1.814591770D+05 4.864009580D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10509.273 +-1.001722532D+04-1.054779287D+03 7.759639790D+00-2.969635832D-04 6.462359690D-08 +-7.331678250D-12 3.371677250D-16 0.000000000D+00 1.854137875D+05-1.829049554D+01 +N2O-_M O(NN) cyclo anion HF298=93.84+/-2.54 kJ REF=ATcT C 2011 + 2 T10/11 N 2.00O 1.00E 1.00 0.00 0.00 0 44.0134286 93840.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10570.259 + 3.037113698D+04-2.292114459D+02 3.119880439D+00 1.051835691D-02-1.246369877D-05 + 7.292625190D-09-1.716962259D-12 0.000000000D+00 1.139292766D+04 8.383159510D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10570.259 +-1.246382856D+05-6.502314900D+02 7.479282300D+00-1.903818499D-04 4.190204960D-08 +-4.793322840D-12 2.218015774D-16 0.000000000D+00 1.245357339D+04-1.576993129D+01 +N2O_M NON HF298=540.58+/-1.76 kJ REF=ATcT C + 3 T 6/12 N 2.00O 1.00 0.00 0.00 0.00 0 44.0128800 540580.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11090.132 +-2.532887775D+03 1.622152586D+02 1.810667009D-01 3.908239070D-02-1.629606629D-04 + 3.862336830D-07-3.726450170D-10 0.000000000D+00 6.314570760D+04 2.138472884D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11090.132 + 2.927536006D+04-5.029274200D+02 6.765620110D+00-2.411308846D-03 6.593229920D-06 +-5.836341920D-09 1.791349631D-12 0.000000000D+00 6.602256960D+04-1.062702756D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11090.132 + 1.749172595D+05-1.467750319D+03 8.054639110D+00-4.135543750D-04 9.050307280D-08 +-1.033663252D-11 4.786930390D-16 0.000000000D+00 7.161432420D+04-2.066393241D+01 +NON+_M HF298=1450.5+/-2.7. kJ Ruscic ATcT D 2013 + 2 T12/15 N 2.00O 1.00E -1.00 0.00 0.00 0 44.0123314 1450500.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10509.262 + 1.450105414D+04-2.038057338D+02 3.867290340D+00 6.567979350D-03-5.955761860D-06 + 2.609906376D-09-4.447670030D-13 0.000000000D+00 1.742666088D+05 4.843842310D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10509.262 +-9.760697260D+03-1.055576268D+03 7.760175780D+00-2.971626705D-04 6.466528230D-08 +-7.336269980D-12 3.373740890D-16 0.000000000D+00 1.782243357D+05-1.829509247D+01 +NON-_M anion HF298=489.35+/-2.7 kJ Ruscic ATcT D 2013 Thermal electron + 2 T 3/16 O 1.00N 2.00E 1.00 0.00 0.00 0 44.0134286 485350.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10357.641 +-1.899076734D+04 4.134284320D+02 2.503892447D-01 1.474643193D-02-1.543993192D-05 + 8.231639270D-09-1.797289043D-12 0.000000000D+00 5.534551670D+04 2.506653597D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10357.641 +-2.571120699D+04-1.165851518D+03 7.843913470D+00-3.310667030D-04 7.222379740D-08 +-8.208705110D-12 3.780067330D-16 0.000000000D+00 6.272301080D+04-1.935169125D+01 +N2O3_M N-(O3)-N Tricyclo HF298=593.3+/-2. kJ ATcT D 2013 . + 3 T 1/14 N 2.00O 3.00 0.00 0.00 0.00 0 76.0116800 593300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12230.990 + 3.782174790D+03-2.489243277D+02 1.029158477D+01-7.483647430D-02 3.976135330D-04 +-6.326284460D-07 1.805347749D-10 0.000000000D+00 7.069898820D+04-1.859896664D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12230.990 + 1.316324449D+05-1.136766924D+03 1.202244547D+00 4.400855260D-02-6.668627200D-05 + 4.810319580D-08-1.357138732D-11 0.000000000D+00 7.646154180D+04 1.049750670D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12230.990 +-7.706937220D+05-2.573823703D+02 1.307977167D+01 6.548546620D-06-8.618284120D-09 + 1.677890962D-12-1.045808221D-16 0.000000000D+00 6.669335560D+04-4.781712670D+01 +N2O3+_M HF298=1036.847 kJ REF=ATcT A + 2 ATcT/A N 2.00O 3.00E -1.00 0.00 0.00 0 76.0111314 1036847.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18576.793 +-5.163885350D+03-1.660028317D+02 9.069422110D+00 1.147042123D-03 7.291421290D-06 +-8.504757350D-09 2.874912999D-12 0.000000000D+00 1.228278172D+05-1.425931135D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18576.793 + 5.682097040D+05-3.601324570D+03 1.552614789D+01-9.740221610D-04 2.106114826D-07 +-2.384495931D-11 1.097088121D-15 0.000000000D+00 1.425501640D+05-5.845647550D+01 +N2O3_M Nitrosyl Nitrite O=N-O-N=O HF298=86.1+/-1.6 kJ Ruscic ATcT D 2013 + 3 T12/14 N 2.00O 3.00 0.00 0.00 0.00 0 76.0116800 86100.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.325 +-4.915502190D+02 7.461788490D+01 4.153546400D-01 6.468855070D-02-2.382238375D-04 + 5.339661090D-07-5.409008240D-10 0.000000000D+00 8.231804280D+03 2.093062206D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.325 + 2.988991664D+04-7.867172180D+02 1.047144534D+01 3.595169580D-04 7.492370640D-06 +-8.799232100D-09 3.054989386D-12 0.000000000D+00 1.174975062D+04-2.709537061D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16080.325 + 2.267756903D+05-2.801089321D+03 1.505248603D+01-8.168340830D-04 1.807805698D-07 +-2.082699445D-11 9.710409020D-16 0.000000000D+00 2.272195984D+04-5.798649220D+01 +N2O3-_M ONONO- HF298=-110.16+/-4.31 kJ REF=ATcT C 2011 + 2 T 9/11 N 2.00O 3.00E 1.00 0.00 0.00 0 76.0122286 -110160.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16457.538 + 2.154288328D+05-2.916939843D+03 1.848509792D+01-1.006553824D-02 9.825731120D-06 +-5.302326120D-09 1.199886952D-12 0.000000000D+00-1.047876536D+03-7.289066200D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16457.538 +-4.053292690D+05 1.173421673D+02 1.127467182D+01 6.654424250D-04-2.413974417D-07 + 3.216399450D-11-1.553089130D-15 0.000000000D+00-1.852140144D+04-2.753411984D+01 +N2O4_M O2NNO2 Gurvich,1989 pt1 p342 pt2 p212. HF298=ATcT A + 3 ATcT A N 2.00O 4.00 0.00 0.00 0.00 0 92.0110800 10785.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16741.231 +-3.084651334D+03 2.030419771D+02-9.786095160D-01 6.946826490D-02-2.579280690D-04 + 7.254761250D-07-9.361841750D-10 0.000000000D+00-1.385681547D+03 2.902529520D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16741.231 +-2.941486747D+04 4.348742130D+02 5.050918980D-01 3.687234780D-02-4.127344820D-05 + 2.279489121D-08-5.033385560D-12 0.000000000D+00-2.746742143D+03 2.568165502D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16741.231 +-4.148516440D+05-1.717062723D+03 1.685262088D+01-5.639369710D-04 1.284830830D-07 +-1.498674039D-11 6.905908860D-16 0.000000000D+00 4.998498710D+03-6.650763720D+01 +N2O4_M ONONO2 ATcT C 2011 HF298=51.78+/-0.74 kJ + 3 T 9/11 N 2.00O 4.00 0.00 0.00 0.00 0 92.0110800 51780.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16389.171 +-1.438200744D+03 1.274300909D+02-5.123931380D-01 7.019318060D-02-2.821557658D-04 + 8.468181920D-07-1.149668997D-09 0.000000000D+00 3.881742030D+03 2.751279903D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16389.171 +-7.588792080D+03-9.054663880D+01 4.778432050D+00 2.073390705D-02-1.275366508D-05 + 1.185908809D-10 1.700210498D-12 0.000000000D+00 4.483506010D+03 4.614692630D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16389.171 +-8.240576380D+05-1.323952041D+03 1.739186927D+01-9.870219970D-04 2.526710255D-07 +-3.172027140D-11 1.551629845D-15 0.000000000D+00 6.475991340D+03-6.846495530D+01 +N2O5_M Gurvich,1989 pt1 p343 pt2 p213. HF298=ATcT A + 3 ATcT A N 2.00O 5.00 0.00 0.00 0.00 0 108.0104800 15437.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20797.425 + 1.442720519D+02-1.000137073D+02 1.032265716D+01-6.389343530D-02 6.157005820D-04 +-1.954392289D-06 2.235229874D-09 0.000000000D+00-4.423909710D+02-1.183154704D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20797.425 + 6.066391160D+04-1.177157047D+03 1.225149051D+01 9.200692300D-03-1.854879627D-06 +-4.403084750D-09 2.337164802D-12 0.000000000D+00 4.729329280D+03-3.325486990D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20797.425 + 7.803850070D+04-3.441838610D+03 2.068581282D+01-1.153454649D-03 2.802890968D-07 +-3.571310450D-11 1.756057638D-15 0.000000000D+00 1.579683699D+04-8.535847440D+01 +N3_M Azidic radical ATcT C 2011 HF298=449.924+/-0.71 kJ + 3 T 7/11 N 3.00 0.00 0.00 0.00 0.00 0 42.0202200 449924.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9570.906 +-1.372959871D+03 6.039838280D+01 3.316425290D+00-1.240715437D-04-3.153248619D-05 + 3.201640360D-07-6.306278650D-10 0.000000000D+00 5.272005220D+04 7.968782060D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9570.906 + 3.152079651D+04-2.688627772D+02 3.155651604D+00 7.170607130D-03-4.848774420D-06 + 1.360573627D-09-7.844587670D-14 0.000000000D+00 5.453132200D+04 6.190791060D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9570.906 + 2.682811514D+05-2.405151025D+03 9.179447060D+00-6.438433210D-04 1.384085209D-07 +-1.558595317D-11 7.136659610D-16 0.000000000D+00 6.607428220D+04-3.167823290D+01 +N3+_M ATcT C 2011 HF298=1523.1+/-1.1 kJ + 2 T 7/11 N 3.00E -1.00 0.00 0.00 0.00 0 42.0196714 1523100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.731 +-1.347213411D+05 1.649307518D+03-4.422459470D+00 2.492863759D-02-2.617753893D-05 + 1.412449742D-08-3.124218733D-12 0.000000000D+00 1.737522288D+05 4.983206920D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.731 +-3.799843400D+04-1.233011048D+03 8.400589390D+00-3.555017810D-04 7.789827920D-08 +-8.882379930D-12 4.100262160D-16 0.000000000D+00 1.877349307D+05-2.549398119D+01 +N3-_M ATcT C 2011 HF298=184.38+/-1. kJ + 2 T 7/11 N 3.00E 1.00 0.00 0.00 0.00 0 42.0207686 184380.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9354.348 + 1.681326124D+04-2.433926822D+02 3.613930170D+00 5.809731830D-03-3.057685974D-06 + 1.799121883D-10 2.371405789D-13 0.000000000D+00 2.230966504D+04 2.640106774D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9354.348 + 2.636199324D+05-2.314038786D+03 9.097583740D+00-6.059708270D-04 1.289988742D-07 +-1.439747038D-11 6.539151370D-16 0.000000000D+00 3.361783250D+04-3.224062110D+01 +N3H_M ATcT C 2011 HF298=291.826+/-0.56 + 3 T 8/11 N 3.00H 1.00 0.00 0.00 0.00 0 43.0281600 291826.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10947.183 + 2.602919261D+03-1.839146088D+02 9.102623920D+00-6.941018410D-02 4.669767910D-04 +-1.366963819D-06 1.563364495D-09 0.000000000D+00 3.436735930D+04-1.474289413D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10947.183 +-6.848907990D+02 1.239410173D+02 1.445266741D+00 1.577468680D-02-1.672882036D-05 + 1.017709930D-08-2.637237240D-12 0.000000000D+00 3.338682680D+04 1.691755788D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10947.183 + 1.134067359D+06-5.010576890D+03 1.269359027D+01-7.979768110D-04 1.483515826D-07 +-1.374547570D-11 5.413497620D-16 0.000000000D+00 6.342201210D+04-5.447866890D+01 +N3H+_M Azidic Acid Cation HF298=1334.177 +/-0.957 kJ ATcT A 2005 . + 2 T10/09 N 3.00H 1.00E -1.00 0.00 0.00 0 43.0276114 1334177.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11457.558 +-1.525499936D+03 1.307431932D+01 2.926169334D+00 1.220138282D-02-1.239135737D-05 + 7.458462240D-09-1.948792449D-12 0.000000000D+00 1.590649937D+05 1.006096059D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11457.558 + 1.094611333D+06-4.748836550D+03 1.257794359D+01-7.948750280D-04 1.415834770D-07 +-1.355249348D-11 5.390519240D-16 0.000000000D+00 1.872020905D+05-5.209185030D+01 +N3H-_M Azidic acid anion HF298=304.8+/-2.5 kJ Ruscic ATcT D thermal + 2 T 6/15 N 3.00H 1.00E 1.00 0.00 0.00 0 43.0287086 304800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10767.821 + 9.279580400D+03 1.701515496D+02 2.800878358D-01 1.937606199D-02-2.046041273D-05 + 1.165580377D-08-2.771448364D-12 0.000000000D+00 3.493480120D+04 2.411936001D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10767.821 + 8.794373880D+05-4.461207340D+03 1.251223302D+01-8.063983650D-04 1.497958074D-07 +-1.495687620D-11 6.199869370D-16 0.000000000D+00 6.114954480D+04-5.149899290D+01 +HN3O4_M HF298=26.169+/-2. kcal Burcat G3B3 CAS # 114045-20-4 + 3 T 3/13 N 3.00O 4.00H 1.00 0.00 0.00 0 107.0257600 109491.096 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18375.523 + 1.251459705D+03-1.040934200D+02 6.079854000D+00 9.114309960D-03-2.034253037D-06 + 2.899567957D-07-6.330378360D-10 0.000000000D+00 1.128957331D+04 1.042767572D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18375.523 +-7.929952280D+04 1.900888948D+03-1.300277617D+01 9.131889860D-02-1.180447319D-04 + 7.615357930D-08-1.965030548D-11 0.000000000D+00 2.791845518D+03 9.737070170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18375.523 +-1.179938510D+05-3.439288870D+03 2.219665970D+01 1.086396605D-04-1.823918892D-07 + 3.247451520D-11-1.845510331D-15 0.000000000D+00 2.586062383D+04-9.839723670D+01 +N4_M chain HF298=686.6+/-7.6 kJ Glukhovtsev Laiter JPC 100(5),1996,1569 + 3 T12/14 N 4.00 0.00 0.00 0.00 0.00 0 56.0269600 686600.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19126.365 +-5.729835420D+01-3.650687410D+01 8.750647940D+00-8.564536740D-03 5.549107780D-05 +-1.905566002D-07 2.687348259D-10 0.000000000D+00 8.032008030D+04-5.522615600D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19126.365 + 4.301671170D+04-7.337145670D+02 1.278784742D+01-1.520137786D-02 2.356596064D-05 +-1.553299677D-08 3.842837860D-12 0.000000000D+00 8.358685220D+04-2.825549529D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19126.365 + 1.219500941D+06-4.461202970D+03 1.284198204D+01-1.013252987D-03 2.057077673D-07 +-2.213915218D-11 9.777882910D-16 0.000000000D+00 1.080411256D+05-3.848650960D+01 +N4_M tetrahedral HF0=183.09+/-0.5 kcal REF=Ruscic's average of 6 ab Initio. + 3 T 1/11 N 4.00 0.00 0.00 0.00 0.00 0 56.0269600 759425.178 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10716.827 +-1.316395296D+02 1.915969218D+01 3.123703693D+00 1.826407951D-02-1.877729518D-04 + 8.790178650D-07-1.253283705D-09 0.000000000D+00 8.999835210D+04 7.841859100D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10716.827 +-3.824587990D+04 1.381317651D+03-1.037874095D+01 5.762121600D-02-7.764106970D-05 + 5.213660310D-08-1.399722272D-11 0.000000000D+00 8.446173500D+04 7.735169500D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10716.827 +-5.492655260D+05-6.606607020D+02 1.040402794D+01-1.317743343D-04 2.363807984D-08 +-2.189358865D-12 8.138302360D-17 0.000000000D+00 9.049692980D+04-3.570716680D+01 +N4_M cyclo HF298=763.55+/-2.3 kJ Ruscic ATcT C 2011 . + 3 T12/14 N 4.00 0.00 0.00 0.00 0.00 0 56.0269600 763550.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19412.309 +-4.405389470D+01-1.260775294D+01 8.327701080D+00-4.420582240D-03 3.241895360D-05 +-1.222750087D-07 1.854023195D-10 0.000000000D+00 8.948864590D+04-1.114652129D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19412.309 + 4.360480620D+04-7.332692040D+02 1.278594197D+01-1.519697666D-02 2.356030773D-05 +-1.552920880D-08 3.841807570D-12 0.000000000D+00 9.284160760D+04-2.567310323D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19412.309 + 1.220113705D+06-4.461150440D+03 1.284193254D+01-1.013229638D-03 2.057019438D-07 +-2.213842043D-11 9.777518870D-16 0.000000000D+00 1.172978107D+05-3.591475930D+01 +N4-_M tetrahedral HF0=752.59+/-8. kJ REF=Burcat G3B3 + 2 T 1/11 N 4.00E 1.00 0.00 0.00 0.00 0 56.0275086 3137290.062 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11982.770 + 3.108330197D+04 2.020400973D+01-8.476695200D-01 3.416052840D-02-4.824941020D-05 + 3.335439060D-08-9.139581700D-12 0.000000000D+00 3.764153380D+05 2.642549937D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11982.770 +-4.517064880D+05-3.827582610D+02 1.022037865D+01-6.611124240D-05 1.053926308D-08 +-8.200284260D-13 2.298757585D-17 0.000000000D+00 3.751856170D+05-3.174405870D+01 +NaOH_M gas Sodium Hydroxide HF298=-191.0+/-8.kJ Gurvich et al JPCRD 25(1996)1211 + 3 T11/15 NA 1.00O 1.00H 1.00 0.00 0.00 0 39.9971100 -191000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11718.383 + 9.108871930D+02-1.864139012D+01 3.159524493D+00 2.517934799D-02-1.625638191D-04 + 6.138248490D-07-9.196547350D-10 0.000000000D+00-2.427311721D+04 8.639207840D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11718.383 + 3.085159182D+04-5.258621370D+02 7.049013910D+00-3.713848170D-04-1.902756458D-06 + 2.829333913D-09-1.051686533D-12 0.000000000D+00-2.194570231D+04-1.097158095D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11718.383 + 7.897809290D+05-2.024755280D+03 7.096587960D+00 2.907199958D-04-1.101207966D-07 + 1.616153460D-11-8.648710130D-16 0.000000000D+00-1.131582887D+04-1.330304325D+01 +NeH_M Radical Hf298=50.840+/-2 kcal REF=Burcat G3B3 + 3 T11/15 NE 1.00H 1.00 0.00 0.00 0.00 0 21.1876400 212714.560 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.730 + 1.245157049D+03-4.463737490D+01 3.167991620D+00 2.549486513D-02-1.772067834D-04 + 5.990121280D-07-7.923228500D-10 0.000000000D+00 2.451594625D+04 3.578923490D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.730 +-2.567636876D+03-3.144388555D+01 4.631971340D+00 4.353746570D-04 3.826616970D-07 +-2.545946798D-10 6.886889370D-14 0.000000000D+00 2.435079461D+04-1.418201079D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.730 +-4.618999910D+03-3.173945600D+00 4.502990750D+00 7.347625470D-04 3.520983310D-10 +-4.427535740D-14 2.204545685D-18 0.000000000D+00 2.421032034D+04-6.758570280D-01 +NeH+_M Hf298=319.884+/-2 kcal REF=Burcat G3B3 thermal Electron + 2 T11/15 NE 1.00H 1.00E -1.00 0.00 0.00 0 21.1870914 1338394.656 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.477 + 4.504163220D+04-6.297473390D+02 7.004323850D+00-9.704783220D-03 1.352921341D-05 +-8.435267090D-09 2.019982827D-12 0.000000000D+00 1.629492712D+05-1.825075228D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.477 + 7.534767150D+05-2.508997938D+03 6.003973060D+00-5.085727430D-04 9.866320840D-08 +-1.021466587D-11 4.364451640D-16 0.000000000D+00 1.758158513D+05-1.765000647D+01 +O_M singlet (Excited specie) HF298=438.534 kJ Ruscic ATcT calc 04/06 + 3 ATcT A O 1.00 0.00 0.00 0.00 0.00 0 15.9994000 438523.000 + 100.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.000 + 1.254325608D+04-5.430767350D+02 1.219552320D+01-9.138083640D-02 4.796571960D-04 +-1.329764741D-06 1.521408426D-09 0.000000000D+00 5.398059430D+04-3.769150280D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.000 + 2.412338030D+02-3.371406230D+00 2.518241097D+00-4.944663570D-05 7.101548530D-08 +-5.162968740D-11 1.492217031D-14 0.000000000D+00 5.201276310D+04 4.514661820D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.000 + 4.187049580D+04-1.130298676D+02 2.609784472D+00-4.449626940D-05 5.158263130D-09 + 7.860921700D-13-1.009307216D-16 0.000000000D+00 5.272972070D+04 3.807720850D+00 +OT_M Tritium Hydroxyl (g) HF298=6.418+/-2. kcal Burcat G3B3 + 2 T10/10 T 1.00O 1.00 0.00 0.00 0.00 0 19.0154 26853.749 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9075.687 + 8.028654750D+04-1.208758382D+03 1.120011997D+01-2.385834976D-02 3.774277270D-05 +-2.797607486D-08 8.016489690D-12 0.000000000D+00 7.825205010D+03-3.852439990D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9075.687 + 4.279681720D+05-1.778781253D+03 5.621514250D+00-3.425767220D-04 7.590450810D-08 +-7.873521600D-12 3.304671650D-16 0.000000000D+00 1.309798858D+04-1.238597177D+01 +T2O_M Tritium Water HF298=261.70+/-8 kJ Burcat G3B3 + 3 T 9/12 T 2.00O 1.00 0.00 0.00 0.00 0 22.0315 261700.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9995.141 +-3.100091943D+01 2.440140844D+00 3.925866630D+00 1.072633144D-03-7.098790810D-06 + 1.301421222D-08 3.638530750D-11 0.000000000D+00 3.026544119D+04 1.890566350D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9995.141 + 1.496077745D+04-1.675575733D+02 4.697847470D+00-2.509873637D-03 8.768972980D-06 +-6.949237090D-09 1.830098474D-12 0.000000000D+00 3.112623877D+04-2.396020476D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9995.141 + 9.364029460D+05-4.196053640D+03 9.774465920D+00-1.019389480D-03 2.120039458D-07 +-2.326175965D-11 1.043468185D-15 0.000000000D+00 5.554032560D+04-4.009522770D+01 +O2_M singlet (excited) HF298=94.418 kJ Ruscic ATcT A+ 2006 + 3 Mar06 O 2.00 0.00 0.00 0.00 0.00 0 31.9988000 94418.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.807 +-2.009904131D+02 1.346388920D+01 3.141685234D+00 4.847470780D-03-3.494316710D-05 + 1.272920935D-07-1.816536511D-10 0.000000000D+00 1.026654805D+04 5.761356490D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.807 +-4.308178830D+04 6.469245290D+02-1.630846480D-02 7.968053810D-03-6.153887800D-06 + 1.837527614D-09 8.346519230D-15 0.000000000D+00 7.226839680D+03 2.418668109D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.807 +-1.158486711D+05 2.988831472D+02 3.156638615D+00 1.192512956D-03-3.199716530D-07 + 3.649520020D-11-1.135173114D-15 0.000000000D+00 8.280596560D+03 6.345611670D+00 +O3+_M Ozone Cation ATcT A 2005 HF298=1356.14+/-0.33 kJ + 2 T10/09 O 3.00E -1.00 0.00 0.00 0.00 0 47.9976514 1356140.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10510.884 + 2.011771563D+03 3.253732240D+02-1.091227929D+00 2.473693772D-02-3.485530140D-05 + 2.412711905D-08-6.620942550D-12 0.000000000D+00 1.607473847D+05 3.008507680D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10510.884 +-2.912251413D+05-1.290902442D+02 7.049944650D+00-4.083705920D-06-2.061961774D-09 + 5.215336370D-13-3.525625980D-17 0.000000000D+00 1.609125298D+05-1.305185894D+01 +O3-_M Ozone Anion ATcT A 2005 HF298=-67.049+/-0.203 kJ + 2 T10/09 O 3.00E 1.00 0.00 0.00 0.00 0 47.9987486 -67049.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10631.123 + 3.487237040D+04-2.071474009D+02 1.921229660D+00 1.778727459D-02-2.651259690D-05 + 1.898289485D-08-5.332277880D-12 0.000000000D+00-7.931052950D+03 1.405134822D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10631.123 +-2.774427347D+05-5.823301320D+01 7.000371420D+00 1.466112111D-05-6.008598980D-09 + 9.557967940D-13-5.468818780D-17 0.000000000D+00-1.062135654D+04-1.152778670D+01 +O3_M cyclo O(OO) HF298=272.46+/-1.55 kJ ATcT C 2011 + 3 T10/11 O 3.00 0.00 0.00 0.00 0.00 0 47.9982000 272460.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10291.738 +-2.458985812D+02 2.169856005D+01 3.243915960D+00 1.320001000D-02-1.195823333D-04 + 5.103466090D-07-6.943082500D-10 0.000000000D+00 3.146715550D+04 7.520244450D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10291.738 +-2.423218365D+04 7.960354700D+02-3.939631640D+00 3.103354527D-02-4.202707780D-05 + 2.833641175D-08-7.630447150D-12 0.000000000D+00 2.826662288D+04 4.504569270D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10291.738 +-2.959609663D+05-2.783746408D+02 7.159477700D+00-4.744912920D-05 7.462520440D-09 +-5.668404750D-13 1.509453984D-17 0.000000000D+00 3.140468283D+04-1.523274471D+01 +O3+_M cyclo O(OO) HF298=1503.8+/-4.4. kJ Ruscic ATcT D 2013 + 2 T 3/14 O 3.00E -1.00 0.00 0.00 0.00 0 47.9976514 1503800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.024 + 2.120975523D+04 1.924916529D+02-1.659811099D-01 1.892281297D-02-2.298482479D-05 + 1.386782953D-08-3.361266230D-12 0.000000000D+00 1.792246131D+05 2.500463918D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.024 +-1.699367099D+05-6.821878850D+02 7.507094690D+00-2.025550685D-04 4.475197260D-08 +-5.133223260D-12 2.380003824D-16 0.000000000D+00 1.820845613D+05-1.757481894D+01 +O3-_M cyclo O(OO) HF298=-62.957+/-8. kJ Burcat G3B3 + 2 T 3/14 O 3.00E 1.00 0.00 0.00 0.00 0 47.9987486 -62957.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10543.231 + 1.209471497D+05-1.138929280D+03 6.211041200D+00 6.185768830D-03-9.547593990D-06 + 6.487723400D-09-1.694106550D-12 0.000000000D+00-2.731553918D+03-1.136666466D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10543.231 +-1.932655494D+05-3.697194510D+02 7.277209310D+00-1.113669164D-04 2.470291375D-08 +-2.841558980D-12 1.320229150D-16 0.000000000D+00-8.183852220D+03-1.486844026D+01 +O4_M HF298=95.046+/-2. kcal REF=Burcat G3B3 + 3 T 1/11 O 4.00 0.00 0.00 0.00 0.00 0 63.9976000 397672.464 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11606.531 +-1.786523707D+03 1.136662523D+02 1.321448957D+00 2.853223551D-02-1.471731460D-04 + 5.408277490D-07-6.445392440D-10 0.000000000D+00 4.605602270D+04 1.705909170D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11606.531 + 4.442127830D+04 2.187014723D+00-2.288253124D+00 4.114526810D-02-6.074705090D-05 + 4.338817070D-08-1.218329186D-11 0.000000000D+00 4.727542930D+04 3.302707500D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11606.531 +-5.803126790D+05-2.549858415D+01 9.918438510D+00 6.726848730D-05-2.135197121D-08 + 3.074309020D-12-1.668860769D-16 0.000000000D+00 4.334199830D+04-2.950274847D+01 +O4+_M cation HF298=345.103+/-2. kcal REF=Burcat G3B3 + 2 T 1/11 O 4.00E -1.00 0.00 0.00 0.00 0 63.9970514 1443910.952 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11557.283 +-4.173405060D+04 1.268718349D+03-8.527041480D+00 5.359977160D-02-7.353874130D-05 + 5.004693490D-08-1.356946959D-11 0.000000000D+00 1.670101682D+05 6.974201030D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11557.283 +-5.449301220D+05-3.571592980D+02 1.017792798D+01-4.094766760D-05 3.429313900D-09 + 1.458908973D-13-2.768426625D-17 0.000000000D+00 1.711372792D+05-3.118528044D+01 +O4-_M HF298=-23.180+/-2. kcal REF=Burcat G3B3 + 2 T 1/11 O 4.00E 1.00 0.00 0.00 0.00 0 63.9981486 -96985.120 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13720.552 +-2.531630551D+04 2.708254694D+02 2.613505660D+00 1.775131996D-02-1.967834565D-05 + 1.080817246D-08-2.374320744D-12 0.000000000D+00-1.470711648D+04 1.313419123D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13720.552 +-1.421433591D+05-1.004772553D+03 1.075982614D+01-3.086451230D-04 6.925182150D-08 +-8.054118920D-12 3.780561330D-16 0.000000000D+00-9.482178100D+03-3.327470810D+01 +Os(cr)_M Osmium REFERENCE ELEMENT Gurvich's Thermel 1992 HF298=0.0 + 2 T 8/10 OS 1.00 0.00 0.00 0.00 0.00 1 190.2300000 0.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 4987.328 + 2.443460219D+04-4.846809610D+02 5.388054870D+00-5.351394640D-03 7.196305980D-06 +-4.744742670D-09 1.293780708D-12 0.000000000D+00 1.420061757D+03-2.695710048D+01 + 1000.000 3300.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 4987.328 +-1.344920042D+05 4.477004480D+02 2.439352868D+00 6.246221920D-04-1.285620053D-07 + 7.745021220D-11-4.313822430D-15 0.000000000D+00-3.723140520D+03-9.331727390D+00 +Os(L) Osmium REFERENCE ELENENT Gurvich's Thermel 1992 HF298=0.0 + 1 T 8/10 OS 1.00 0.00 0.00 0.00 0.00 2 190.2300000 0.000 + 3300.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 4987.328 + 1.470652206D+08-2.050725679D+05 1.241829301D+02-3.601053140D-02 6.119840880D-06 +-5.498947680D-10 2.040906959D-14 0.000000000D+00 1.452096049D+06-9.555194330D+02 +OS_M Osmium (g) Gurvich's Thermel 1992 HF298=188.337 kcal + 2 T 8/10 OS 1.00 0.00 0.00 0.00 0.00 0 190.2300000 788002.008 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 7.027501650D+05-7.685970590D+03 3.617982690D+01-7.583891520D-02 9.244741050D-05 +-5.768944170D-08 1.466344282D-11 0.000000000D+00 1.327970163D+05-1.858195330D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 3.416388830D+06-9.386404970D+03 1.115584467D+01-3.050049239D-03 7.177491920D-07 +-7.768065800D-11 3.255064890D-15 0.000000000D+00 1.549920398D+05-5.576651140D+01 +PCLF_M HF298=-62.956+/-2 kcal Burcat G3B3 + 3 T 9/16 P 1.00CL 1.00F 1.00 0.00 0.00 0 85.4248642 -269298.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11896.600 +-7.960745420D+02 7.513468890D+01 1.566484723D+00 3.131638547D-02-1.305952804D-04 + 3.726642170D-07-4.672449350D-10 0.000000000D+00-3.404206020D+04 1.934629634D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11896.600 + 4.027596950D+04-6.129302340D+02 6.692571390D+00 4.105507430D-03-7.651202240D-06 + 6.057160980D-09-1.803824887D-12 0.000000000D+00-3.088310968D+04-6.965525320D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11896.600 +-1.571229828D+05-1.453423258D+01 6.992882990D+00 9.044878290D-06-3.160391380D-09 + 4.745277050D-13-2.636514516D-17 0.000000000D+00-3.486209750D+04-6.699920340D+00 +PCLF+_M HF298=583.90+/-8. kJ thermal electron Burcat G3B3 + 2 T 9/16 P 1.00CL 1.00F 1.00E -1.00 0.00 0 85.4243156 583900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11482.297 + 9.464226570D+04-1.146979190D+03 8.437583910D+00-8.568996750D-05-1.620253821D-06 + 1.560671799D-09-4.716762070D-13 0.000000000D+00 7.457868080D+04-1.851228750D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11482.297 +-1.416179032D+05-1.836577039D+02 7.138249780D+00-5.569409540D-05 1.237835201D-08 +-1.425968398D-12 6.632661260D-17 0.000000000D+00 6.872433290D+04-9.135162240D+00 +PCLF-_M HF298=-392.945+/-8 kJ thermal electron Burcat G3B3 + 2 T 9/16 P 1.00CL 1.00F 1.00E 1.00 0.00 0 85.4254128 -392945.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12601.845 + 5.575268290D+04-9.150447730D+02 9.393240110D+00-3.647889820D-03 3.293242660D-06 +-1.634701075D-09 3.440567600D-13 0.000000000D+00-4.452408450D+04-2.132112162D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12601.845 +-8.675796510D+04-5.055251220D+01 7.038489180D+00-1.563158033D-05 3.494976550D-09 +-4.044282560D-13 1.887653214D-17 0.000000000D+00-4.934285840D+04-6.707981990D+00 +POCL_M HF298=-64.364+/-2 kcal Burcat G3B3 + 3 T 8/16 P 1.00O 1.00CL 1.00 0.00 0.00 0 82.4258610 -269298.976 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11692.318 +-2.005264479D+03 1.292265722D+02 1.069808709D+00 2.422413065D-02-9.174752850D-06 +-2.272146205D-07 4.860259710D-10 0.000000000D+00-3.422391220D+04 2.140575897D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11692.318 +-2.016336870D+04 1.753548273D+02 3.292465810D+00 9.000777110D-03-1.011922237D-05 + 5.628452230D-09-1.249568780D-12 0.000000000D+00-3.475860220D+04 1.227063668D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11692.318 +-7.875485500D+04-4.379788200D+02 7.333976110D+00-1.364891956D-04 3.076343085D-08 +-3.590156580D-12 1.689687683D-16 0.000000000D+00-3.227857770D+04-1.066257037D+01 +POCL+_M HF298=807.056+/-8 kJ thermal electron Burcat G3B3 + 2 T 8/16 P 1.00O 1.00CL 1.00E -1.00 0.00 0 82.4253124 807056.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11801.573 + 1.283736673D+04-1.431473254D+02 4.374344820D+00 7.603665610D-03-9.516584120D-06 + 5.825897960D-09-1.423968796D-12 0.000000000D+00 9.635569260D+04 6.234102970D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11801.573 +-1.096231879D+05-3.181053970D+02 7.236829300D+00-9.470355880D-05 2.094019558D-08 +-2.403341940D-12 1.114804548D-16 0.000000000D+00 9.642158420D+04-9.259073630D+00 +POCL-_M HF298=-403.342+/-8 kJ thermal electron Burcat G3B3 + 2 T 8/16 P 1.00O 1.00CL 1.00E 1.00 0.00 0 82.4264096 -403342.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12587.402 + 5.807839850D+03-4.003321820D+00 4.301839530D+00 7.526545130D-03-9.410231380D-06 + 5.792379480D-09-1.425338871D-12 0.000000000D+00-5.001308690D+04 8.202892260D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12587.402 +-8.945390460D+04-2.501388086D+02 7.186556830D+00-7.468034690D-05 1.652387386D-08 +-1.897296856D-12 8.803273000D-17 0.000000000D+00-4.947097740D+04-7.554878560D+00 +PCL2_M radical G3B3 calc by Burcat HF298=-17.297+/-2 kcal + 3 T 9/16 P 1.00CL 2.00 0.00 0.00 0.00 0 101.8791610 -72370.648 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.600 + 3.406650560D+03-2.121662139D+02 8.917138370D+00-5.786611920D-02 4.590086410D-04 +-1.514632986D-06 1.865260409D-09 0.000000000D+00-9.507898860D+03-1.023746028D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.600 + 5.282778620D+04-1.016626312D+03 1.040267341D+01-6.495996570D-03 7.186222580D-06 +-4.279056400D-09 1.059063664D-12 0.000000000D+00-5.602990630D+03-2.603233875D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.600 +-6.933711240D+04-4.883220960D+01 7.042044900D+00-1.874797306D-05 4.505349840D-09 +-5.517481120D-13 2.694743338D-17 0.000000000D+00-1.075234921D+04-5.959026790D+00 +PCL2+_M cation G3B3 calc by Burcat HF298=763.869+/-8 kJ thermal electron + 2 T 9/16 P 1.00CL 2.00E -1.00 0.00 0.00 0 101.8786124 763869.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.804 + 7.607234450D+04-1.226404813D+03 1.049332030D+01-5.739621230D-03 5.534567750D-06 +-2.910747594D-09 6.444778100D-13 0.000000000D+00 9.619758300D+04-2.846462701D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.804 +-1.038880779D+05-5.045571610D+01 7.038607720D+00-1.573799615D-05 3.528714000D-09 +-4.092258640D-13 1.913341347D-17 0.000000000D+00 8.973221180D+04-7.281710910D+00 +PCL2-_M anion G3B3 calc by Burcat HF298=-242.605+/-8. kJ thermal electron + 2 T 9/16 P 1.00CL 2.00E 1.00 0.00 0.00 0 101.8797096 -242605.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13304.006 + 3.849894420D+03-4.056907110D+02 8.305491850D+00-2.359906735D-03 2.454935408D-06 +-1.372326477D-09 3.193048350D-13 0.000000000D+00-2.924465364D+04-1.322741817D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13304.006 +-4.976175910D+04-9.560010330D+00 7.007426670D+00-3.062566933D-06 6.928419500D-10 +-8.091248690D-14 3.804073040D-18 0.000000000D+00-3.137611647D+04-5.398689510D+00 +CL3P_M G3B3 calc by Burcat HF298=-267.9+/-8 kJ + 3 T09/16 CL 3.00P 1.00 0.00 0.00 0.00 0 137.3318610 -267900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16214.564 + 4.581956530D+03-2.497891624D+02 8.279590220D+00-3.065183666D-02 3.782645990D-04 +-1.426579054D-06 1.869134756D-09 0.000000000D+00-3.328800090D+04-8.933401810D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16214.564 + 6.953911220D+04-1.535364805D+03 1.535406517D+01-1.060193072D-02 1.210850560D-05 +-7.410487100D-09 1.877493672D-12 0.000000000D+00-2.743946715D+04-5.175653500D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16214.564 +-1.015776824D+05-8.495774300D+01 1.007513477D+01-3.409876860D-05 8.294697290D-09 +-1.024722005D-12 5.037265210D-17 0.000000000D+00-3.507809990D+04-2.044431347D+01 +CL3P+_M G3B3 calc by Burcat HF298=688.850+/-8 kJ Thermal Electron + 2 T07/16 CL 3.00P 1.00E -1.00 0.00 0.00 0 137.3313124 688850.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15664.280 + 8.954665620D+04-1.674596394D+03 1.483593139D+01-8.041084260D-03 7.834028700D-06 +-4.156581290D-09 9.272881750D-13 0.000000000D+00 8.856328680D+04-4.948770670D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15664.280 +-1.535681350D+05-6.587977690D+01 1.005045718D+01-2.058338326D-05 4.617801810D-09 +-5.357740640D-13 2.505943054D-17 0.000000000D+00 7.973902000D+04-2.020299090D+01 +CL3P-_M anion G3B3 calc by Burcat HF298=-400.9+/-8 kJ thermal electron + 2 T09/16 CL 3.00P 1.00E 1.00 0.00 0.00 0 137.3324096 -400900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19100.780 +-2.040839315D+03-3.958476760D+02 1.126214198D+01-2.266621737D-03 2.346528455D-06 +-1.306942190D-09 3.032339193D-13 0.000000000D+00-4.924373220D+04-2.311692913D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19100.780 +-5.482238150D+04-9.846159310D+00 1.000763055D+01-3.140656475D-06 7.094168140D-10 +-8.274394670D-14 3.886124210D-18 0.000000000D+00-5.132427600D+04-1.554184430D+01 +POCL3_M HF298=539.2+/-8 kJ Burcat G3B3 + 3 T 9/16 P 1.00O 1.00CL 3.00 0.00 0.00 0 153.3312610 -539200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17950.460 +-1.838409901D+03 1.928171463D+02-3.140866732D+00 1.031379926D-01-3.473793720D-04 + 6.482305900D-07-5.554239020D-10 0.000000000D+00-6.755573250D+04 3.784874520D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17950.460 + 4.556506330D+04-1.253559994D+03 1.390204834D+01 2.551559985D-04-4.095161210D-07 +-1.865717256D-10 1.974614688D-13 0.000000000D+00-6.170772210D+04-4.394533590D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17950.460 +-1.869790913D+05-5.446604270D+02 1.342107681D+01-1.739818664D-04 3.955576530D-08 +-4.648158650D-12 2.199726599D-16 0.000000000D+00-6.629735380D+04-3.983700370D+01 +CL3P_O+_M G3B3 calc by Burcat HF298=655.529+/-8. kJ Thermal electron + 2 T07/16 CL 3.00P 1.00O 1.00E -1.00 0.00 0 153.3307124 655529.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20300.542 +-5.524531010D+04 5.979762490D+01 9.438944280D+00 8.841016960D-03-1.009392127D-05 + 5.757096850D-09-1.327466101D-12 0.000000000D+00 7.518682280D+04-1.327001540D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20300.542 +-1.385904565D+05-4.845837390D+02 1.335774275D+01-1.422610268D-04 3.133628599D-08 +-3.586847300D-12 1.660517328D-16 0.000000000D+00 7.723633010D+04-3.541720110D+01 +CL3P_O-_M G3B3 calc by Burcat HF298=-692.888+/-8 kJ Thermal electron + 2 T07/16 CL 3.00P 1.00O 1.00E 1.00 0.00 0 153.3318096 -692888.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22175.330 +-3.136672485D+04 3.073008775D+01 9.717571420D+00 8.637973920D-03-1.034592658D-05 + 6.150787540D-09-1.470583334D-12 0.000000000D+00-8.681636890D+04-1.147281495D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22175.330 +-1.276923446D+05-3.693815940D+02 1.327414661D+01-1.094011728D-04 2.415615192D-08 +-2.769699108D-12 1.283815388D-16 0.000000000D+00-8.554415590D+04-3.124319894D+01 +PF2_M G3B3 calc by Burcat HF298=-111.141+/-2. kcal + 3 T08/16 P 1.00F 2.00 0.00 0.00 0.00 0 68.9705674 -465013.944 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11236.815 +-2.853411832D+03 1.887337613D+02-6.586282790D-01 5.170519040D-02-2.546675517D-04 + 7.001183810D-07-7.379762930D-10 0.000000000D+00-5.789696940D+04 2.726845231D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11236.815 + 2.366398241D+04-1.514135195D+02 2.689504339D+00 1.531759605D-02-2.314326472D-05 + 1.674897962D-08-4.744084040D-12 0.000000000D+00-5.629502600D+04 1.233577279D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11236.815 +-2.441089145D+05 7.361575490D+00 6.953629460D+00 3.264398480D-05-9.855413270D-09 + 1.385176843D-12-7.414816180D-17 0.000000000D+00-5.875426730D+04-8.980094950D+00 +PF2+_M G3B3 calc by Burcat HF298=399.769+/-8. kJ Thermal Electron + 2 T08/16 P 1.00F 2.00E -1.00 0.00 0.00 0 68.9700188 399769.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10962.436 + 8.397771650D+04-7.155890210D+02 4.942459030D+00 8.343489550D-03-1.167840354D-05 + 7.627107940D-09-1.949346659D-12 0.000000000D+00 5.068427480D+04-1.419845591D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10962.436 +-1.706237684D+05-3.568940400D+02 7.267370060D+00-1.073479735D-04 2.380038091D-08 +-2.736761726D-12 1.271182266D-16 0.000000000D+00 4.746923570D+04-1.259271911D+01 +PF2-_M G3B3 calc by Burcat HF298=-548.657+/-8. kJ Thermal Electron + 2 T08/16 P 1.00F 2.00E 1.00 0.00 0.00 0 68.9711160 -548657.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11732.808 + 1.052802273D+05-1.475950008D+03 1.083107568D+01-5.786063370D-03 5.170990530D-06 +-2.539934947D-09 5.289780530D-13 0.000000000D+00-6.023844250D+04-3.303120510D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11732.808 +-1.258123707D+05-8.185576810D+01 7.062316840D+00-2.530583562D-05 5.657363320D-09 +-6.545880200D-13 3.054998606D-17 0.000000000D+00-6.801846970D+04-9.611274230D+00 +PF3_M HF298=-223.304+/-2 kcal Burcat G3B3 + 3 T 8/16 P 1.00F 3.00 0.00 0.00 0.00 0 87.9689706 -934303.936 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13157.337 +-5.582937170D+03 3.613818430D+02-4.538102280D+00 8.520610020D-02-3.071639331D-04 + 5.750744340D-07-3.167446730D-10 0.000000000D+00-1.151457120D+05 4.392709100D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13157.337 + 4.672086060D+04-5.449097830D+02 4.370100050D+00 2.153700918D-02-3.313654080D-05 + 2.414529538D-08-6.859373950D-12 0.000000000D+00-1.111208317D+05 1.449407829D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13157.337 +-3.991813560D+05-3.271335560D+01 9.966281700D+00 3.352319190D-05-1.116101160D-08 + 1.641993942D-12-9.022178280D-17 0.000000000D+00-1.163270368D+05-2.564454056D+01 +F3P+_M cation G3B3 calc by Burcat HF298=180.159+/-8 kJ Thermal Electron + 2 T07/16 F 3.00P 1.00E -1.00 0.00 0.00 0 87.9684220 180159.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13051.345 + 1.219654645D+05-1.255638150D+03 7.623274440D+00 1.103833522D-02-1.581853010D-05 + 1.041922211D-08-2.673252795D-12 0.000000000D+00 2.658814628D+04-1.593078310D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13051.345 +-2.778944524D+05-5.417634940D+02 1.040578309D+01-1.629060766D-04 3.611729420D-08 +-4.153063160D-12 1.929058799D-16 0.000000000D+00 2.086139912D+04-2.855771264D+01 +POF3_M HF298=-295.736+/-2 kcal Burcat G3B3 + 3 T 8/16 P 1.00O 1.00F 3.00 0.00 0.00 0 103.9683706 -1237359.424 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14542.132 +-5.037641470D+03 2.892873179D+02-1.391701305D+00 2.309020924D-02 2.679667167D-04 +-1.582125541D-06 2.657675316D-09 0.000000000D+00-1.515687519D+05 3.354102510D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14542.132 + 5.304961760D+03-1.107173186D+02 2.480630073D+00 3.133733689D-02-4.188986260D-05 + 2.760853840D-08-7.267352010D-12 0.000000000D+00-1.499841493D+05 1.247450278D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14542.132 +-4.205984180D+05-8.081973500D+02 1.356752695D+01-2.156961512D-04 4.566947180D-08 +-5.053468770D-12 2.273392445D-16 0.000000000D+00-1.494310403D+05-4.704859660D+01 +POF3+_M HF298=-8.142+/-8 kJ thermal electron Burcat G3B3 + 2 T 8/16 P 1.00O 1.00F 3.00E -1.00 0.00 0 103.9678220 -8142.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16093.450 + 1.243393184D+05-1.245675664D+03 7.915557080D+00 1.837065665D-02-2.478788807D-05 + 1.584398172D-08-3.988944320D-12 0.000000000D+00 3.548171990D+03-1.571543638D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16093.450 +-3.633789570D+05-8.204051330D+02 1.361312609D+01-2.457895253D-04 5.443934110D-08 +-6.255533470D-12 2.904169731D-16 0.000000000D+00-1.382620398D+03-4.441005120D+01 +PD_M Deutherium phosphor HF298=54.8639+/-2 kcal Burcat G3B3 + 2 T 2/11 D 1.00P 1.00 0.00 0.00 0.00 0 32.9878630 229550.976 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8659.443 +-2.632546662D+04 3.565218710D+02 1.909432842D+00 2.072541618D-03 2.046583790D-06 +-3.493046680D-09 1.314273318D-12 0.000000000D+00 2.481565087D+04 1.377378957D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8659.443 +-5.091851500D+05 8.352758840D+02 3.164981870D+00 9.233716610D-04-2.736168227D-07 + 4.160722000D-11-2.453372452D-15 0.000000000D+00 2.049779365D+04 6.798322280D+00 +PD3_M Phosphine-D3 HF298=-1.188+/-2 kcal REF=Burcat G3B3 + 3 T12/10 D 3.00P 1.00 0.00 0.00 0.00 0 37.0160670 -4970.592 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10601.688 +-7.291638810D+01 1.554706899D+01 3.192388230D+00 1.821193842D-02-2.004095574D-04 + 1.012885973D-06-1.652943350D-09 0.000000000D+00-1.910704899D+03 6.283974510D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10601.688 + 9.064404550D+03 7.531176490D+01 1.360416781D+00 1.313812732D-02-5.622249570D-06 +-2.035330658D-09 1.653701179D-12 0.000000000D+00-1.933158619D+03 1.556701470D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10601.688 + 2.138252592D+05-3.285782770D+03 1.243324456D+01-9.752312010D-04 2.168857101D-07 +-2.507218955D-11 1.171878404D-15 0.000000000D+00 1.535463506D+04-5.324324690D+01 +PF5_M HF298=-372.383+/-8 kcal Burcat G3B3 + 3 T 8/16 P 1.00F 5.00 0.00 0.00 0.00 0 125.9657770 -1558050.472 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16852.187 + 1.026946532D+04-6.788891750D+02 2.072639482D+01-1.990121930D-01 1.420573015D-03 +-4.366748860D-06 5.234698030D-09 0.000000000D+00-1.871917571D+05-5.933652950D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16852.187 + 1.306313063D+05-1.748010077D+03 9.080088990D+00 3.047888371D-02-4.786826420D-05 + 3.496012470D-08-9.909307520D-12 0.000000000D+00-1.806951518D+05-2.764122400D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16852.187 +-6.955393580D+05-2.944000128D+02 1.614265658D+01-3.064696501D-05 1.845050941D-09 + 2.621866194D-13-3.056556431D-17 0.000000000D+00-1.925689001D+05-5.963674350D+01 +PH+_M Hf298=1224.9 kJ REF=Bauchlicher & Ricca Chem Phys Letter 1998 + 3 T 6/13 P 1.00H 1.00E -1.00 0.00 0.00 0 31.9811524 1224900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.816 + 4.305924200D+01-2.909714622D+00 3.578518560D+00-1.082597205D-03 8.048743970D-06 +-3.064251368D-08 4.677657350D-11 0.000000000D+00 1.462865739D+05 2.941531705D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.816 + 2.122683121D+04-3.721868180D+02 6.056800240D+00-8.581123190D-03 1.413774751D-05 +-9.986462540D-09 2.655436912D-12 0.000000000D+00 1.479816782D+05-1.043028876D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.816 + 3.578074840D+05-1.532115646D+03 5.242259060D+00-1.318411536D-04-9.439719100D-09 + 5.034431760D-12-2.655209361D-16 0.000000000D+00 1.556696589D+05-9.837537940D+00 +PH-_M Hf298=33.149 kcal REF=Burcat G3B3 + 3 T 7/13 P 1.00H 1.00E 1.00 0.00 0.00 0 31.9822496 138695.416 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8677.142 +-4.270992200D+00 2.990268224D-01 3.491712170D+00 1.165814941D-04-8.828866610D-07 + 3.392411230D-09-5.181791570D-12 0.000000000D+00 1.563655816D+04 3.313757860D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8677.142 + 1.782268385D+04-3.335123440D+02 5.941540020D+00-8.713322970D-03 1.520888924D-05 +-1.128846972D-08 3.138230367D-12 0.000000000D+00 1.714339251D+04-9.632461130D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8677.142 + 4.398680710D+05-1.852085900D+03 5.775968140D+00-4.852923280D-04 1.038509933D-07 +-1.166513056D-11 5.334372000D-16 0.000000000D+00 2.695027994D+04-1.344630411D+01 +PH2_M Phosphino Radical Burcat G3B3 calc HF298=135.47+/-8 kJ + 3 A 5/05 P 1.00H 2.00 0.00 0.00 0.00 0 32.9896410 135474.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9969.346 + 1.844257498D+01-1.331752200D+00 4.041097760D+00-7.143785530D-04 7.485978430D-06 +-4.427380030D-08 1.128189125D-10 0.000000000D+00 1.509882539D+04 2.611514683D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9969.346 + 3.665434070D+03-1.774304789D+01 4.043830630D+00-1.415691707D-03 7.512214300D-06 +-6.109729410D-09 1.599821477D-12 0.000000000D+00 1.520927473D+04 2.643020700D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9969.346 + 1.175949763D+06-4.844891530D+03 1.025668626D+01-1.168701795D-03 2.127219563D-07 +-1.574155835D-11 3.445818380D-16 0.000000000D+00 4.461953140D+04-4.274357570D+01 +PH2+_M Phosphonium cation Hf298=1089.1+/-8. kJ REF=Burcat G3B3 thermal electron + 2 T 9/16 P 1.00H 2.00E -1.00 0.00 0.00 0 32.9890924 1089100.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9966.962 + 3.573114420D+04-4.211163090D+02 6.043737250D+00-6.370218240D-03 1.390906514D-05 +-1.036647517D-08 2.754197390D-12 0.000000000D+00 1.318845655D+05-9.392733310D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9966.962 + 1.114931364D+06-4.654280520D+03 1.001130774D+01-1.086574477D-03 2.225778120D-07 +-2.411034392D-11 1.069656619D-15 0.000000000D+00 1.581232325D+05-4.169287650D+01 +PH2-_M Phosphonium anion Hf298=7.07+/-8. kJ REF=Burcat G3B3 thermal electron + 2 T 9/16 P 1.00H 2.00E 1.00 0.00 0.00 0 32.9901896 29580.880 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9978.434 +-2.048294152D+04 2.287743860D+02 3.128779167D+00-1.311707339D-04 7.828132010D-06 +-7.598938090D-09 2.284823273D-12 0.000000000D+00 1.203339462D+03 7.512359280D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9978.434 + 8.148376870D+05-3.948588520D+03 9.656245420D+00-9.879423830D-04 2.071972525D-07 +-2.286150484D-11 1.029112344D-15 0.000000000D+00 2.589883162D+04-3.862465410D+01 +PH3_M Phosphine RRHO Burcat G3B3 calc HF298=11.79+/-8. kJ + 3 A 6/05 P 1.00H 3.00 0.00 0.00 0.00 0 33.9975810 11786.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10136.622 +-1.997631912D+02 1.437034650D+01 3.591816030D+00 5.731398880D-03-3.993756510D-05 + 1.125487238D-07-1.549261746D-11 0.000000000D+00 1.529073240D+02 3.992733270D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10136.622 +-2.496968335D+04 6.768677200D+02-1.684504087D+00 1.766581039D-02-1.461125828D-05 + 7.751844680D-09-2.041550254D-12 0.000000000D+00-2.690966759D+03 3.233188410D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10136.622 + 1.290688225D+06-6.624214330D+03 1.436871146D+01-1.599887211D-03 3.315817320D-07 +-3.626095670D-11 1.621585251D-15 0.000000000D+00 3.919585790D+04-7.132353360D+01 +PH3+_M Phosphine cation Burcat G3B3 HF298=230.769+/-2. kcal thermal electron + 2 T10/11 P 1.00H 3.00E -1.00 0.00 0.00 0 33.9970324 965537.496 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10320.878 + 2.308524956D+05-2.598752312D+03 1.420127198D+01-1.790346843D-02 2.671674433D-05 +-1.716143489D-08 4.155568490D-12 0.000000000D+00 1.280652883D+05-5.801494900D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10320.878 + 1.831486494D+06-7.570401430D+03 1.474999941D+01-1.671719956D-03 3.356223550D-07 +-3.577157480D-11 1.566356187D-15 0.000000000D+00 1.606873479D+05-7.368799730D+01 +PH3-_M Phosphine anion HF298=160.87+/-8 kJ thermal electron Burcat G3B3 + 2 T 9/16 P 1.00H 3.00E 1.00 0.00 0.00 0 33.9981296 160870.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10533.142 + 6.894979650D+04-2.477657604D+02 4.571925730D-01 2.119620631D-02-2.216557337D-05 + 1.195793847D-08-2.674663685D-12 0.000000000D+00 2.008607758D+04 1.718095159D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10533.142 + 1.903343188D+05-3.073194012D+03 1.213212957D+01-8.117996780D-04 1.733196042D-07 +-1.938756423D-11 8.821011810D-16 0.000000000D+00 3.406681970D+04-5.206927700D+01 +PH4+_M Phosphonium HF298=769.973+/-8. kJ Burcat G3B3 Thermal electron + 2 T 2/16 P 1.00H 4.00E -1.00 0.00 0.00 0 35.0049724 769973.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10322.332 + 3.023680845D+05-2.874846243D+03 1.228950784D+01-7.971879710D-03 1.592257607D-05 +-1.061307712D-08 2.475305270D-12 0.000000000D+00 1.065691389D+05-5.173886720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10322.332 + 2.471055563D+06-1.071494229D+04 1.970471710D+01-2.354872151D-03 4.720511400D-07 +-5.025367280D-11 2.198497541D-15 0.000000000D+00 1.556756687D+05-1.105114800D+02 +PN+_M Hf298=1334.964+/-8 kJ REF=Burcat G3B3 Thermal Electron + 2 T 8/16 P 1.00N 1.00E -1.00 0.00 0.00 0 44.9799524 1334964.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8700.620 +-5.658235080D+04 8.946220470D+02-1.750433778D+00 1.369923160D-02-1.514243935D-05 + 8.576409880D-09-1.982885436D-12 0.000000000D+00 1.553021493D+05 3.524879880D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8700.620 +-2.945191861D+04-4.666241870D+02 4.843702560D+00-1.364475545D-04 3.001747010D-08 +-3.432531670D-12 1.587863677D-16 0.000000000D+00 1.617470049D+05-3.035925147D+00 +PN-_M Hf298=159.226+/-8 kJ REF=Burcat G3B3 Thermal Electron + 2 T 8/16 P 1.00N 1.00E 1.00 0.00 0.00 0 44.9810496 159226.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8735.933 + 1.132262886D+04 1.220364042D+02 1.367535318D+00 8.333132710D-03-1.025818416D-05 + 6.268021460D-09-1.536040353D-12 0.000000000D+00 1.779389536D+04 1.680407370D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8735.933 +-6.809535950D+04-2.511051597D+02 4.687162460D+00-7.488922700D-05 1.656455481D-08 +-1.901484715D-12 8.820967230D-17 0.000000000D+00 1.901177060D+04-1.563359029D+00 +PO+_M Hf298=785.860+/-8 kJ REF=Burcat G3B3 Thermal Electron + 2 T 6/16 P 1.00O 1.00E -1.00 0.00 0.00 0 46.9726124 785860.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8694.595 +-7.336243740D+04 1.061347602D+03-2.294895139D+00 1.429990958D-02-1.531948694D-05 + 8.453029350D-09-1.911284111D-12 0.000000000D+00 8.839168580D+04 3.803832550D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8694.595 +-9.677631400D+03-5.499215850D+02 4.903228720D+00-1.595901427D-04 3.503372100D-08 +-3.999984680D-12 1.848256269D-16 0.000000000D+00 9.623103990D+04-4.140597420D+00 +PO2_M G3B3 calc by Burcat HF298=-67.756 kcal + 3 T08/16 P 1.00O 2.00 0.00 0.00 0.00 0 62.9725610 -283491.104 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10833.967 +-1.201721459D+03 6.010239210D+01 3.186368620D+00-3.005050104D-03 1.259176337D-04 +-6.174284720D-07 1.004433903D-09 0.000000000D+00-3.561802520D+04 1.141633644D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10833.967 +-6.462105570D+04 1.056224048D+03-2.905335935D+00 2.410022157D-02-2.882242906D-05 + 1.745531169D-08-4.280134910D-12 0.000000000D+00-4.031341070D+04 4.426419620D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10833.967 +-1.383178092D+05-6.469331850D+02 7.476621330D+00-1.892345722D-04 4.164570980D-08 +-4.765875330D-12 2.207221847D-16 0.000000000D+00-3.297175330D+04-1.458447383D+01 +PO2-_M G3B3 calc by Burcat HF298= 625.25+/-8. kJ Thermal electron + 2 T08/16 P 1.00O 2.00E 1.00 0.00 0.00 0 62.9731096 -625250.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10697.552 + 2.848510901D+04-9.334830480D+00 1.503238457D+00 1.519017367D-02-1.884917210D-05 + 1.153253413D-08-2.824043235D-12 0.000000000D+00-7.602940810D+04 1.786799056D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10697.552 +-1.613347105D+05-5.395136810D+02 7.401761140D+00-1.606698911D-04 3.552654600D-08 +-4.077344410D-12 1.891228540D-16 0.000000000D+00-7.475557620D+04-1.445467611D+01 +PO3_M HF298=-107.7+/-2. kcal Haworth & Backskay JCP 117,(2002),11175 + 3 T11/12 P 1.00O 3.00 0.00 0.00 0.00 0 78.9719610 -450616.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14228.132 + 3.107287432D+03-1.815881855D+02 6.898559820D+00-4.131711760D-03 6.911440620D-05 +-3.191831270D-07 5.853620370D-10 0.000000000D+00-5.527257960D+04-5.496542940D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14228.132 +-7.328708150D+04 1.344137945D+03-4.636474040D+00 3.992641040D-02-5.281402750D-05 + 3.496601790D-08-9.274096140D-12 0.000000000D+00-6.209094880D+04 5.521382930D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14228.132 +-3.478003380D+05-3.876580420D+02 1.024069925D+01-7.982820960D-05 1.459974851D-08 +-1.383862131D-12 5.291978770D-17 0.000000000D+00-5.599921490D+04-2.649390735D+01 +PO3+_M HF298=790.317+/-8 kJ Burcat G3B3 thermal electron + 2 T 9/16 P 1.00O 3.00E -1.00 0.00 0.00 0 78.9714124 790317.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12907.371 + 3.597332560D+04-3.481058620D+02 4.229135060D+00 1.577449701D-02-1.885176006D-05 + 1.112620346D-08-2.641623979D-12 0.000000000D+00 9.534053710D+04 3.328891160D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12907.371 +-1.928013851D+05-9.674962550D+02 1.071153810D+01-2.821993413D-04 6.204117120D-08 +-7.091242950D-12 3.279276270D-16 0.000000000D+00 9.688663760D+04-3.253333440D+01 +PO3-_M HF298=-930.37+/-8 kJ Burcat G3B3 thermal electron + 2 T 9/16 P 1.00O 3.00E 1.00 0.00 0.00 0 78.9725096 -930370.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12021.686 + 2.494449749D+04-9.530633400D+01 1.661453522D+00 2.271798546D-02-2.771106659D-05 + 1.669617934D-08-4.035127160D-12 0.000000000D+00-1.125618421D+05 1.658375004D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12021.686 +-2.655253500D+05-9.592558320D+02 1.071220742D+01-2.842757713D-04 6.277702540D-08 +-7.198443800D-12 3.336789330D-16 0.000000000D+00-1.103231791D+05-3.327156060D+01 +H2PO4-_M HF298=-1277.667+/-8 kJ BURCAT G3B3 thermal electron + 2 T 8/16 P 1.00O 4.00H 2.00E 1.00 0.00 0 96.9877896 -1277667.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16199.960 + 1.953485121D+05-2.139787040D+03 9.102285510D+00 3.167460390D-02-4.540561120D-05 + 3.067481520D-08-8.001551800D-12 0.000000000D+00-1.445976671D+05-2.790442214D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16199.960 + 5.410434030D+05-3.590666040D+03 1.893965102D+01 3.315333900D-04-1.416295401D-07 + 2.131907543D-11-1.148272279D-15 0.000000000D+00-1.374201860D+05-8.020775640D+01 +HPO4_M Phosphoric acid biradical HF298=-153.606+/-2 kcal BURCAT G3B3 + 3 T 8/16 P 1.00O 4.00H 1.00 0.00 0.00 0 95.9793010 -642687.504 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15488.450 +-2.528861599D+03 1.397905907D+02 1.661204930D+00-2.215043818D-03 3.850763020D-04 +-1.788594973D-06 2.767167855D-09 0.000000000D+00-7.965033820D+04 2.178239930D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15488.450 + 1.055971045D+04-2.188406345D+01 5.100403110D-01 4.420512840D-02-6.118899440D-05 + 4.198045030D-08-1.139613794D-11 0.000000000D+00-7.879082350D+04 2.310803129D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15488.450 + 3.003062743D+05-2.980270345D+03 1.680724424D+01 1.368393767D-05-5.080240560D-08 + 9.568585650D-12-5.679627840D-16 0.000000000D+00-6.443254110D+04-6.751882830D+01 +HPO4--_M phosphoric acid dianion HF298=-911.188+/-8. kJ Burcat G3B3 Thermal e- + 2 T 8/16 P 1.00H 1.00O 4.00E 2.00 0.00 0 95.9803982 -911188.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15375.573 + 2.220733124D+05-2.716862201D+03 1.375140891D+01 1.264441269D-02-2.043325418D-05 + 1.474037352D-08-4.021941580D-12 0.000000000D+00-9.787437110D+04-5.421946370D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15375.573 + 4.563367220D+05-3.264173240D+03 1.716691272D+01-1.742284159D-04-1.601540941D-09 + 3.209821690D-12-2.456081147D-16 0.000000000D+00-9.479619940D+04-7.173332880D+01 +PO4---_M G3B3 calc by Burcat HF298=-44.419+/-8 kJ Thermal electron + 2 T06/16 P 1.00O 4.00E 3.00 0.00 0.00 0 94.9730067 -31365.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13739.627 + 3.131994553D+05-3.847195580D+03 1.838623891D+01-1.891333316D-03-3.395485130D-06 + 3.961526790D-09-1.264953892D-12 0.000000000D+00 1.382289804D+04-8.065086020D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13739.627 +-4.589660200D+05-5.691685760D+02 1.342872877D+01-1.727932820D-04 3.841709340D-08 +-4.426684070D-12 2.059386977D-16 0.000000000D+00-5.901013330D+03-4.594344570D+01 +PS_M Denis J Sulfur Chem 29,(2008),327 HF298=38.2+/-0.5 kcal + 2 tpis89 P 1.00S 1.00 0.00 0.00 0.00 0 63.0397610 159828.800 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9616.116 +-7.689786800D+02-4.637824070D+01 4.104649170D+00 1.555262273D-03-2.315757288D-06 + 1.661425178D-09-4.631238400D-13 0.000000000D+00 1.820900921D+04 4.230675990D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9616.116 +-2.702729082D+05 8.883548220D+02 3.169190120D+00 1.022480817D-03-3.803740480D-07 + 7.019861880D-11-4.269122310D-15 0.000000000D+00 1.234535575D+04 1.147336431D+01 +PT_M Tritium Phosphorous HF298=54.475+/-2. kcal Burcat G3B3 + 2 T 4/13 P 1.00H 3.00 0.00 0.00 0.00 0 33.989810 227923.400 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8680.489 +-5.024489900D+04 7.970310080D+02-1.159266319D+00 1.193090429D-02-1.247257123D-05 + 6.701356240D-09-1.470753801D-12 0.000000000D+00 2.261603385D+04 3.065243178D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8680.489 +-2.226912626D+05 3.825041860D+01 4.280515500D+00 2.329091353D-04-6.186186260D-08 + 9.952384880D-12-6.190160100D-16 0.000000000D+00 2.533619475D+04-4.136788330D-01 +P2H_M radical G3B3 calc by Burcat HF298=53.507+/-2. kcal + 3 T 8/16 P 2.00H 1.00 0.00 0.00 0.00 0 62.9554620 223873.288 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10644.200 + 2.078883957D+03-1.372856873D+02 7.501805890D+00-4.273997020D-02 2.460467267D-04 +-5.453420140D-07 3.958579300D-10 0.000000000D+00 2.609297558D+04-6.611437060D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10644.200 + 9.040668840D+04-1.337692443D+03 1.031343286D+01-9.571523840D-03 1.311092490D-05 +-8.331944640D-09 2.029142817D-12 0.000000000D+00 3.210061940D+04-2.965573386D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10644.200 + 3.660504100D+05-1.988850864D+03 8.322219790D+00-4.877073250D-04 1.017155314D-07 +-1.118362220D-11 5.024430560D-16 0.000000000D+00 3.698555190D+04-2.125989655D+01 +P2H+_M cation G3B3 calc by Burcat HF298=1031.9+/-8. kJ thermal electron + 2 T 8/16 P 2.00H 1.00E -1.00 0.00 0.00 0 62.9549134 1031900.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10315.492 + 3.013533916D+04-2.385201459D+02 3.382476790D+00 7.576875020D-03-6.965067190D-06 + 3.154476026D-09-5.712397540D-13 0.000000000D+00 1.242787198D+05 7.804242600D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10315.492 + 2.526722003D+04-1.288336898D+03 7.921210420D+00-3.583048550D-04 7.768653050D-08 +-8.789712840D-12 4.033843270D-16 0.000000000D+00 1.292834885D+05-1.927515526D+01 +P2H-_M anion G3B3 calc by Burcat HF298=70.006+/-8. kJ thermal electron + 2 T 8/16 P 2.00H 1.00E 1.00 0.00 0.00 0 62.9560106 70006.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10523.093 + 3.610019210D+04-5.481014490D+02 6.021885260D+00 3.304105880D-04 2.278648433D-06 +-2.603321060D-09 8.513143500D-13 0.000000000D+00 9.838180380D+03-6.120509710D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10523.093 + 1.392286770D+05-1.494903141D+03 8.047025250D+00-4.012626940D-04 8.606778800D-08 +-9.660195710D-12 4.406389810D-16 0.000000000D+00 1.507489964D+04-1.982879020D+01 +P2H2_M HP=PH trans G3B3 calc by Burcat HF298=30.205+/-2. kcal + 3 T 8/16 P 2.00H 2.00 0.00 0.00 0.00 0 63.9634020 126377.720 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10925.715 + 1.943551219D+03-1.227662267D+02 6.933181440D+00-3.211232820D-02 1.465946593D-04 +-1.191984949D-07-1.832990052D-10 0.000000000D+00 1.429232828D+04-5.503718420D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10925.715 + 1.182607223D+05-1.463433975D+03 8.640292420D+00 1.744687639D-03-2.180667662D-06 + 2.894632085D-09-1.321895970D-12 0.000000000D+00 2.129488526D+04-2.399217743D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10925.715 + 7.352475270D+05-4.228409200D+03 1.272247297D+01-9.752684110D-04 1.982001453D-07 +-2.130660342D-11 9.388271330D-16 0.000000000D+00 3.796090350D+04-5.247557050D+01 +P2H2+_M cation HP=PH+ G3B3 calc by Burcat HF298=1058.465+/-8 kJ Thermal Electron + 2 T 8/16 P 2.00H 2.00E -1.00 0.00 0.00 0 63.9628534 1058465.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12440.067 + 1.471231954D+05-2.232734471D+03 1.598184647D+01-1.955172547D-02 2.773636907D-05 +-1.803675183D-08 4.514185450D-12 0.000000000D+00 1.364105165D+05-6.140673460D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12440.067 + 1.008063932D+06-4.499674280D+03 1.290374876D+01-1.045518975D-03 2.137943700D-07 +-2.312622026D-11 1.024823179D-15 0.000000000D+00 1.523293344D+05-5.160162920D+01 +P2H2-_M anion HP=PH- G3B3 calc by Burcat HF298=25.777+/-8. kJ thermal electron + 2 T 8/16 P 2.00H 2.00E 1.00 0.00 0.00 0 63.9639506 25777.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11678.762 + 1.187091037D+05-1.918594753D+03 1.378565069D+01-1.440443339D-02 2.254363969D-05 +-1.560760512D-08 4.087274520D-12 0.000000000D+00 1.078955694D+04-4.968838520D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11678.762 + 7.392247030D+05-4.005247670D+03 1.267539207D+01-9.897375960D-04 2.067259188D-07 +-2.273774374D-11 1.021029684D-15 0.000000000D+00 2.459374273D+04-5.021501680D+01 +P2H4_M Biphosphine H2P-PH2 G3B3 calc by Burcat HF298=38.827+/-8 kJ + 3 T 8/16 P 2.00H 4.00 0.00 0.00 0.00 0 65.9792820 38827.520 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.701 + 3.167681820D+03-2.423413808D+02 1.056519397D+01-7.154236440D-02 4.811392330D-04 +-1.374662717D-06 1.646101900D-09 0.000000000D+00 3.792944880D+03-2.012491862D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.701 + 9.833602190D+04-1.085233386D+03 6.475007390D+00 1.509011370D-02-1.497111276D-05 + 1.067748311D-08-3.501403260D-12 0.000000000D+00 8.694483140D+03-1.191735573D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.701 + 1.717191130D+06-9.057781170D+03 2.183510379D+01-2.093898063D-03 4.265081010D-07 +-4.596322680D-11 2.030222766D-15 0.000000000D+00 5.546529140D+04-1.130004379D+02 +P2H4+_M G3B3 calc by Burcat HF298=904.045+/-8 kJ Thermal electron + 2 T 8/16 P 2.00H 4.00E -1.00 0.00 0.00 0 65.9787334 904045.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13371.109 + 3.507369570D+05-4.551973580D+03 2.457077836D+01-2.901932222D-02 4.162253410D-05 +-2.676931435D-08 6.569195810D-12 0.000000000D+00 1.294887970D+05-1.142778981D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13371.109 + 2.149938254D+06-9.809408020D+03 2.225848168D+01-2.233166070D-03 4.534064650D-07 +-4.876863060D-11 2.151411600D-15 0.000000000D+00 1.648806024D+05-1.161296321D+02 +P2H4-_M G3B3 calc by Burcat HF298=63.98 J Thermal electron + 2 T 8/16 P 2.00H 4.00E 1.00 0.00 0.00 0 65.9798306 63980.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18040.300 + 2.171458754D+04-8.652437680D+02 1.358331642D+01-1.122670749D-02 2.699438674D-05 +-2.105526845D-08 5.783612140D-12 0.000000000D+00 8.947134080D+03-4.076966740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18040.300 + 1.839627842D+06-8.582476220D+03 2.167397367D+01-2.082395066D-03 4.322829140D-07 +-4.731984290D-11 2.116899878D-15 0.000000000D+00 5.616933360D+04-1.048867598D+02 +P4_M tetrahedral HF298=17.909+/-2 kcal REF=Elke Goos G3B3 + 3 T 1/11 P 4.00 0.00 0.00 0.00 0.00 0 123.8950440 74931.256 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14108.648 + 5.278014660D+01-9.110723970D+01 9.602333470D+00-1.283987926D-01 1.271335914D-03 +-4.749295040D-06 6.467313600D-09 0.000000000D+00 7.507156730D+03-1.028790938D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14108.648 + 1.240773532D+05-2.397379586D+03 1.802981563D+01-1.537648748D-02 1.708145186D-05 +-1.021752508D-08 2.540216470D-12 0.000000000D+00 1.826349294D+04-7.249144150D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14108.648 +-1.622543947D+05-1.216362752D+02 1.010498259D+01-4.688834940D-05 1.128068047D-08 +-1.382634613D-12 6.756984720D-17 0.000000000D+00 6.160968030D+03-2.518091391D+01 +PbH_M Lead Monohydrate JANAF 1962 HF298=236.19 kJ + 2 J 6/62 PB 1.00H 1.00 0.00 0.00 0.00 0 208.2079400 236190.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8689.044 +-4.793673420D+04 7.002388720D+02-2.035454763D-01 8.236754100D-03-6.545430660D-06 + 2.212076307D-09-1.657649176D-13 0.000000000D+00 2.400463071D+04 2.759845454D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8689.044 + 2.532405105D+06-7.434764810D+03 1.152429178D+01-2.797448619D-03 3.171229240D-07 + 5.229036760D-11-7.505234500D-15 0.000000000D+00 7.478962800D+04-5.197611830D+01 +PbTe_M HF298=393. kJ REF=AZO Materials + 3 T 1/15 PB 1.00TE 1.00 0.00 0.00 0.00 0 334.8000000 393000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.471 + 8.455929660D+00 4.278660130D+01 9.795531770D-01 4.802521150D-02-3.076148894D-04 + 9.775839140D-07-1.241722056D-09 0.000000000D+00 4.596245160D+04 2.035374541D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.471 +-2.300488649D+03-4.967031370D+01 4.707014390D+00-4.695593610D-04 5.952840350D-07 +-3.950524700D-10 1.066594940D-13 0.000000000D+00 4.615499690D+04 5.759289680D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.471 +-5.640328630D+03-4.898038640D+00 4.504609330D+00-2.172886797D-06 5.419549100D-10 +-6.812528430D-14 3.391208160D-18 0.000000000D+00 4.593192540D+04 6.925543810D+00 +Pd(cr)_M Paladium REFERENCE ELEMENT Gurvich's Thermel 1992 HF298=0.0 + 2 T 8/10 PD 1.00 0.00 0.00 0.00 0.00 1 106.4200000 0.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-1.072778435D+04-1.131840503D+02 4.017893070D+00-1.919890987D-03 2.054458107D-06 +-5.309020590D-10 2.185757457D-14 0.000000000D+00-5.208177280D+02-1.832413939D+01 + 1000.000 1827.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-1.508458073D+08 6.675655930D+05-1.216479301D+03 1.177474131D+00-6.333996430D-04 + 1.804602785D-07-2.125574423D-11 0.000000000D+00-3.961891550D+06 8.088155070D+03 +Pd(L) Paladium REFERENCE ELEMENT Gurvich's Thermel 1992 + 1 T 8/10 PD 1.00 0.00 0.00 0.00 0.00 2 106.4200000 0.000 + 1827.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 7.281245160D+06-1.150574577D+04 1.142771485D+01-1.522387508D-03 1.251099369D-07 + 4.846255680D-12-8.951009070D-16 0.000000000D+00 7.941400220D+04-7.652097100D+01 +Pd(g)_M Paladium gas Gurvich's Thermel 1992 HF298=89.866 kcal + 2 T 8/10 PD 1.00 0.00 0.00 0.00 0.00 0 106.4200000 375999.344 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-5.880771660D+04 6.566733380D+02-4.016853440D-01 6.427045040D-03-7.357740150D-06 + 3.899487290D-09-6.066126150D-13 0.000000000D+00 4.117505300D+04 2.263084810D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-2.601490442D+07 8.853757290D+04-1.119547362D+02 6.918305030D-02-1.969323770D-05 + 2.634599793D-09-1.339845199D-13 0.000000000D+00-5.073322150D+05 8.118300910D+02 +Pd+(g)_M Paladium Cation HF298=283.602 kcal Gurvich's Thermel 1992 + 2 T 9/10 PD 1.00E -1.00 0.00 0.00 0.00 0 106.4194514 1186590.768 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-3.837649780D+04 4.064915480D+02 7.478150060D-01 4.052510420D-03-5.483020830D-06 + 4.116679500D-09-1.196978347D-12 0.000000000D+00 1.399063021D+05 1.777310901D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 1.076381644D+06-2.941637339D+03 4.978933630D+00-5.087867890D-04-1.250762113D-08 + 1.352667673D-11-7.894198400D-16 0.000000000D+00 1.611616912D+05-1.135046185D+01 +Po_M Polonium (cr) REFERENCE ELEMENT HF298=0.0 kJ Gurvich's Thermel 1992 + 1 T 3/13 PO 1.00 0.00 0.00 0.00 0.00 0 208.9824000 0.000 + 298.150 527.000 5 -2.0 -1.0 0.0 1.0 2.0 0.0 0.0 0.0 6698.584 +-4.774038580D+04 4.642786550D+02 6.814505340D-01 5.229944300D-03-1.506482174D-06 + 0.000000000D+00 0.000000000D+00 0.000000000D+00-3.227713830D+03 3.370356780D+00 +Po Polonium (l) REFERENCE Element Gurvich, Thermel 1992 + 2 T10/11 PO 1.00 0.00 0.00 0.00 0.00 0 208.9824000 0.000 + 527.000 1000.000 6 -2.0 -1.0 0.0 1.0 2.0 3.0 0.0 0.0 6698.584 +-1.016357346D+08 6.949359240D+05-1.874185815D+03 2.508222209D+00-1.655986460D-03 + 4.323861970D-07 0.000000000D+00 0.000000000D+00-3.834418610D+06 1.178012193D+04 + 1000.000 1900.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6698.584 +-1.282155988D+09 5.538284180D+06-9.868489220D+03 9.297204990D+00-4.879514360D-03 + 1.353436841D-06-1.550301381D-10 0.000000000D+00-3.299653870D+07 6.581042340D+04 +Po(g)_M Polonium HF298=43.503 kcal Gurvich, Thermel Tables 1992 + 2 T 6/11 PO 1.00 0.00 0.00 0.00 0.00 0 208.9824000 182016.552 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-1.676171631D+04 1.812325983D+02 1.718318708D+00 1.723732528D-03-2.049292108D-06 + 1.244439740D-09-3.012005723D-13 0.000000000D+00 2.022948236D+04 1.299870315D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-1.205231723D+05 4.149976130D+02 1.971347798D+00 3.058362850D-04-8.587799880D-08 + 1.566318114D-11-9.745278930D-16 0.000000000D+00 1.855952598D+04 1.220344927D+01 +Po+_M Polonium cation Gurvich Thermel Tables 1992 HF298=239.205 kcal + 2 T 2/12 PO 1.00E -1.00 0.00 0.00 0.00 0 208.9818514 1000833.720 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 8.233494400D+02-6.916640150D+00 2.519461332D+00-1.679817617D-05-1.401399352D-08 + 3.073986785D-11-1.331409066D-14 0.000000000D+00 1.196637509D+05 8.130761080D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 9.074442270D+04-1.791693497D+02 2.539603039D+00 1.278964698D-04-1.050737484D-07 + 2.793588322D-11-1.955069848D-15 0.000000000D+00 1.208798449D+05 7.763265060D+00 +Po-_M Polonium anion Gurvich Thermel Tables 1992 HF298=-1.717 kcal + 2 T 2/12 PO 1.00E 1.00 0.00 0.00 0.00 0 208.9829486 -7179.744 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 8.233494400D+02-6.916640150D+00 2.519461332D+00-1.679817617D-05-1.401399352D-08 + 3.073986785D-11-1.331409066D-14 0.000000000D+00-1.571711464D+03 8.130761080D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 1.952880927D+05-5.657814060D+02 3.118237020D+00-3.194295180D-04 8.089986870D-08 +-9.666469270D-12 4.340613790D-16 0.000000000D+00 2.011508298D+03 3.798138920D+00 +Po2_M DiPolonium (g) HF298=43.021 kcal Gurvich's Thermel 1992 + 2 T 6/11 PO 2.00 0.00 0.00 0.00 0.00 0 417.9648000 179999.864 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10359.584 + 1.506574420D+05-1.679766546D+03 1.166639076D+01-1.517310534D-02 1.675889446D-05 +-9.011404700D-09 2.060381840D-12 0.000000000D+00 2.878965870D+04-3.432146420D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10359.584 + 2.027248814D+06-4.058360630D+03 5.505774460D+00 1.874390675D-03-6.448143280D-07 + 7.030106780D-11-2.492139342D-15 0.000000000D+00 4.867724880D+04-4.062891220D+00 +Pt(cr)_M REFERENCE ELEMENTS Gurvich Thermel 1992 HF298=0. kJ + 2 T08/10 PT 1.00 0.00 0.00 0.00 0.00 1 195.0780000 0.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-2.885343789D+04 2.424582072D+02 1.920721791D+00 2.952416681D-03-2.722828634D-06 + 1.440211554D-09-2.564505256D-13 0.000000000D+00-2.160761820D+03-6.064583310D+00 + 1000.000 2042.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-1.016365531D+06 4.233068640D+03-4.355283790D+00 7.462371980D-03-3.771096310D-06 + 1.088337846D-09-9.335719740D-14 0.000000000D+00-2.628863394D+04 3.687607820D+01 +Pt(L) REFERENCE ELEMENTS Gurvich Thermel 1992 + 1 T08/10 PT 1.00 0.00 0.00 0.00 0.00 2 195.0780000 0.000 + 2042.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-4.246881470D+08 7.692113930D+05-5.598901810D+02 2.154468983D-01-4.496162760D-05 + 4.871252010D-09-2.141924726D-13 0.000000000D+00-5.259393010D+06 4.247089450D+03 +Pt(gas)_M Platinum gas Gurvich's Thermel 1992 HF298=135.038 kcal + 2 T 3/13 PT 1.00 0.00 0.00 0.00 0.00 0 195.0780000 564998.992 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6577.248 + 4.087455620D+05-5.091255410D+03 2.554288564D+01-4.553321420D-02 4.741337770D-05 +-2.558247208D-08 5.664495710D-12 0.000000000D+00 9.236941650D+04-1.254855365D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6577.248 +-2.997054511D+05 1.607440356D+03 9.941558840D-01 5.528304140D-04-2.527899622D-08 +-7.832945410D-12 9.536622410D-16 0.000000000D+00 5.744565610D+04 2.095984086D+01 +Pt+_M Platinum cation (gas) Gurvich's Thermel 1992 HF298=342.212 kcal + 2 T 9/10 PT 1.00E -1.00 0.00 0.00 0.00 0 195.0774514 1431815.008 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-3.654717380D+03 6.319922640D+01 2.070931951D+00 1.441095889D-03-2.468713749D-06 + 1.951249023D-09-4.726278230D-13 0.000000000D+00 1.711711175D+05 1.084954031D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-4.719817130D+05 3.071948335D+03-3.456073930D+00 4.541447160D-03-1.260446729D-06 + 1.648523510D-10-8.265684800D-15 0.000000000D+00 1.538468893D+05 4.857822020D+01 +Pt-_M Platinum anion (gas) HF298=84.398 kcal REF= Gurvich's Thermel 1992 + 2 T 9/10 PT 1.00E 1.00 0.00 0.00 0.00 0 195.0785486 353121.232 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-3.579641160D+04 3.948859370D+02 7.564306590D-01 3.950767500D-03-4.850268700D-06 + 3.062579759D-09-7.781213240D-13 0.000000000D+00 3.973655550D+04 1.752059056D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-7.343581070D+05 1.000277746D+03 3.356052810D+00-2.044981807D-03 1.111786273D-06 +-2.002314498D-10 1.193197497D-14 0.000000000D+00 3.392468830D+04 3.723960140D+00 +PtH_M Platinum Hydride HF298=N/A CAS=13966-55-7 + 3 T 2/15 PT 1.00H 1.00 0.00 0.00 0.00 0 196.0859400 0.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8680.571 +-1.930125711D+02 1.304799804D+01 3.155134236D+00 4.616206250D-03-3.248837840D-05 + 1.136030553D-07-1.495293329D-10 0.000000000D+00-1.089711798D+03 7.512916690D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8680.571 +-4.329083080D+04 6.699421280D+02-2.530822885D-01 8.647471200D-03-6.135109750D-06 + 1.248948575D-09 2.459471453D-13 0.000000000D+00-4.219535820D+03 2.722285989D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8680.571 +-4.835065640D+05 7.556695970D+02 3.659310030D+00 6.455861900D-04-2.355569810D-07 + 4.165662120D-11-2.332734651D-15 0.000000000D+00-6.778424360D+03 5.579240030D+00 +PtO2_M Platinum Dioxidee Barin 1985 p.1189 HF298=170.7 kJ + 2 T 1/15 PT 1.00O 2.00 0.00 0.00 0.00 0 227.0768000 170707.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-2.167909032D+05 8.772456140D+02 2.721204082D+00 9.408452020D-03-1.156912124D-05 + 7.553261870D-09-1.993508496D-12 0.000000000D+00 1.366462766D+04 1.509058016D+01 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 2.162922255D+06-5.969865890D+03 1.240642317D+01-2.373572027D-03 6.412755660D-07 +-9.173122390D-11 5.291097100D-15 0.000000000D+00 5.698966050D+04-4.974434130D+01 +Ra(cr)_M Radium REFERENCE ELEMENT HF298=0.0 kcal Gurvich thermel 1992 + 1 T 6/13 RA 1.00 0.00 0.00 0.00 0.00 0 226.0254000 0.000 + 298.150 969.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 7200.664 +-5.065771070D+04 5.687963550D+02 6.632152400D-02 8.837141790D-03-7.562354540D-06 + 4.960176820D-09-1.318850767D-12 0.000000000D+00-3.765602320D+03 7.203602530D+00 +Ra(g)_M Radium HF298=38.241 kcal Gurvich thermel 1992 HF=0. above 1700 K. + 2 T 7/13 RA 1.00 0.00 0.00 0.00 0.00 0 226.0254000 160000.344 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 1.438877098D+04-1.586854988D+02 3.199790320D+00-1.582903081D-03 1.941021463D-06 +-1.226973602D-09 3.133527587D-13 0.000000000D+00 1.929736027D+04 2.936638230D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 2.319299262D+07-7.334411380D+04 9.234750830D+01-5.364319050D-02 1.602034238D-05 +-2.183590780D-09 1.100426284D-13 0.000000000D+00 4.804921280D+05-6.290797810D+02 +Ra+_M Radium Cation HF298=161.445 kcal Gurvich thermel 1992 + 2 T 7/13 RA 1.00E -1.00 0.00 0.00 0.00 0 226.0248514 675485.880 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-8.326202370D+03 9.026419030D+01 2.107755332D+00 8.783942660D-04-1.073027530D-06 + 6.797535590D-10-1.748375521D-13 0.000000000D+00 8.004034970D+04 9.943006840D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 3.362195350D+06-1.097083082D+04 1.640167984D+01-8.561065810D-03 2.592837774D-06 +-3.411845600D-10 1.634426897D-14 0.000000000D+00 1.492390572D+05-9.027271520D+01 +SF5Br_M JANAF 12/77 estim HF298=-972.8+/-59. kJ + 3 J 77 S 1.00F 5.00BR 1.00 0.00 0.00 0 206.9620160 -972800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19433.433 +-2.392836349D+02 6.173439180D+01 1.683384387D+00 1.521902645D-02 2.801544093D-04 +-1.048547151D-06 1.201856595D-09 0.000000000D+00-1.194959670D+05 2.066226001D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19433.433 + 2.561755532D+05-3.997877640D+03 2.242740867D+01 8.419188520D-03-2.262748944D-05 + 1.993830451D-08-6.252875890D-12 0.000000000D+00-1.002602447D+05-1.012894840D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19433.433 +-7.506621750D+05-1.101273173D+02 1.901126883D+01 1.996347520D-05-8.997097020D-09 + 1.474155273D-12-8.556934440D-17 0.000000000D+00-1.243128058D+05-7.213490310D+01 +SF5CL_M JANAF 12/77 HF298=-1038.9+/-10.5 kJ + 3 J 77 S 1.00F 5.00CL 1.00 0.00 0.00 0 162.5107160 -1038900.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18458.049 +-1.701764554D+03 6.527920230D+01 4.758361290D+00-6.623375420D-02 9.519452680D-04 +-3.484809980D-06 4.547430460D-09 0.000000000D+00-1.274489817D+05 1.133734640D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18458.049 + 2.734599142D+05-4.278246740D+03 2.303681046D+01 7.590363260D-03-2.190241664D-05 + 1.956199960D-08-6.165393900D-12 0.000000000D+00-1.067053580D+05-1.065972104D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18458.049 +-7.793779590D+05-1.469965255D+02 1.904023110D+01 7.869869570D-06-6.227546060D-09 + 1.147025908D-12-7.002937370D-17 0.000000000D+00-1.321496167D+05-7.377163490D+01 +SCL2-_M HF298=-210.857+/-8 kJ Burcat G3B3 thermal electron + 2 T 1/16 S 1.00CL 2.00E 1.00 0.00 0.00 0 102.9719486 -210857.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14461.509 +-1.004300391D+04-9.149358390D+01 7.305384170D+00-5.668002280D-04 6.013665770D-07 +-3.412916750D-10 8.035617750D-14 0.000000000D+00-2.703009861D+04-5.589682460D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14461.509 +-2.170134672D+04-1.722138406D+00 7.001348180D+00-5.591078820D-07 1.270132784D-10 +-1.487837305D-14 7.010802360D-19 0.000000000D+00-2.750979562D+04-3.764825380D+00 +SN_M HF298=66.7+/-0.5 kcal Denis J Sulfur Chem 29,(2008),327 + 2 T 5/12 S 1.00N 1.00 0.00 0.00 0.00 0 46.0727400 279072.800 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9393.113 +-6.835412350D+04 1.147567483D+03-2.877802574D+00 1.724864320D-02-2.058999904D-05 + 1.261369640D-08-3.139030141D-12 0.000000000D+00 2.704674888D+04 4.224010350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9393.113 +-4.837284460D+05 1.058075590D+03 3.086198804D+00 9.111360780D-04-2.764061722D-07 + 4.157370110D-11-2.128351755D-15 0.000000000D+00 2.519876753D+04 1.033225525D+01 +SO2+_M Sulfur dioxide cation HF298=914.506+/-8. kJ thermal electron Burcat G3B3 + 2 T 1/16 S 1.00O 2.00E -1.00 0.00 0.00 0 64.0642514 914506.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10842.163 + 4.223453350D+04-1.656673815D+02 2.286026694D+00 1.373297691D-02-1.745147606D-05 + 1.084188126D-08-2.684490143D-12 0.000000000D+00 1.099167824D+05 1.391922177D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10842.163 +-1.647554137D+05-4.735455150D+02 7.353443920D+00-1.415578458D-04 3.133215704D-08 +-3.598501550D-12 1.669976476D-16 0.000000000D+00 1.100532252D+05-1.341950316D+01 +SO3-_M Sulfur trioxide anion HF298=-595.95+/-8. kJ thermal electron Burcat G3B3 + 2 T 3/16 S 1.00O 3.00E 1.00 0.00 0.00 0 80.0647486 -595950.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12057.443 + 1.492040121D+05-1.577982071D+03 7.937242580D+00 1.110154565D-02-1.621300807D-05 + 1.073339637D-08-2.757370815D-12 0.000000000D+00-6.492134990D+04-2.044379100D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12057.443 +-3.165810410D+05-6.301726570D+02 1.047174291D+01-1.893283027D-04 4.196796070D-08 +-4.825338170D-12 2.241195468D-16 0.000000000D+00-7.210872270D+04-3.118318771D+01 +SO4_M Sulfate radical HF298=-57.630+/-8. kJ Burcat G3B3 + 3 T 6/16 S 1.00O 4.00 0.00 0.00 0.00 0 96.0636000 -241123.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13899.075 + 7.714482520D+01-4.043213560D+01 6.536853030D+00-6.238626200D-02 6.607504320D-04 +-2.344767280D-06 3.070552443D-09 0.000000000D+00-3.058513845D+04 9.376272620D-02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13899.075 + 3.772473130D+04-5.496729890D+02 4.123697990D+00 2.677567018D-02-3.499659770D-05 + 2.245334116D-08-5.760408030D-12 0.000000000D+00-2.789406730D+04 1.804305547D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13899.075 +-3.977864300D+05-1.031245282D+03 1.375000403D+01-2.944500022D-04 6.418404940D-08 +-7.286196830D-12 3.351700400D-16 0.000000000D+00-2.831815992D+04-4.980476940D+01 +SO4-_M Sulfate radical anion HF298=-743.8+/-8 kJ therm elect Rudny Sidorov 1985 + 2 T 6/16 S 1.00O 4.00E 1.00 0.00 0.00 0 96.0641486 -743800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14145.022 + 1.741481905D+05-2.173818046D+03 1.166954503D+01 1.069949256D-02-1.620512620D-05 + 1.081966829D-08-2.783562815D-12 0.000000000D+00-8.032016370D+04-3.956256270D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14145.022 +-4.044195370D+05-8.013441340D+02 1.359883225D+01-2.400728696D-04 5.317898160D-08 +-6.111460060D-12 2.837624371D-16 0.000000000D+00-9.010870930D+04-4.608337220D+01 +TS_M Tritium Sulfur HF298=32.271+/-2. kcal Burcat G3B3 + 2 T 4/13 S 1.00H 3.00 0.00 0.00 0.00 0 35.0898200 135021.864 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9237.093 + 4.745199360D+05-7.000905800D+03 4.417564520D+01-1.153110085D-01 1.731753087D-04 +-1.289276098D-07 3.769591900D-11 0.000000000D+00 4.838043110D+04-2.201266358D+02 + 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9237.093 + 4.971330210D+05-1.834663506D+03 6.214348120D+00-7.965035410D-04 2.325763436D-07 +-3.288472560D-11 1.863016334D-15 0.000000000D+00 2.638265866D+04-1.430626981D+01 +T2S_M DiTritium Sulfide HF298=-8.13+/-2 kcal Burcat G3B3 + 3 T 1/16 S 1.00D 2.00 0.00 0.00 0.00 0 38.098 -34015.920 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10185.690 +-8.562305530D+01 9.619521210D+00 3.595321600D+00 8.333091700D-03-8.845210400D-05 + 4.453420740D-07-7.461905670D-10 0.000000000D+00-5.342702180D+03 5.034154020D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10185.690 +-2.847373221D+04 4.490581220D+02 1.145619760D+00 7.673283610D-03-1.211302326D-06 +-3.707106780D-09 1.893531509D-12 0.000000000D+00-7.410691210D+03 1.914116987D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10185.690 + 1.656145809D+05-1.939137256D+03 8.465399490D+00-5.966556690D-04 1.343287402D-07 +-1.567806895D-11 7.383694410D-16 0.000000000D+00 5.102814000D+03-2.687338261D+01 +S2F2_M SSF2 Thiothionyl fluoride. HF298=-331.8+/-2.1 kJ REF=ATcT C 2011 + 3 T 8/12 S 2.00F 2.00 0.00 0.00 0.00 0 102.1288064 -331800.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13717.892 +-4.587337230D+03 3.120535636D+02-3.780642480D+00 8.229037070D-02-3.224830600D-04 + 8.263662650D-07-9.408204140D-10 0.000000000D+00-4.256995330D+04 4.213794500D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13717.892 + 1.123430630D+05-1.751039363D+03 1.217594641D+01 1.693139583D-03-7.280856080D-06 + 7.034365450D-09-2.302286297D-12 0.000000000D+00-3.320662500D+04-3.963408170D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13717.892 +-3.153109771D+05 3.190223300D+01 9.934923320D+00 3.918788730D-05-1.003760788D-08 + 9.479692330D-13-5.787135010D-20 0.000000000D+00-4.400811340D+04-2.279708465D+01 +FSSF_M Difluorodisulfane. HF298=322.2+/-2.1 REF=ATcT C 2011 + 3 T 8/12 F 2.00S 2.00 0.00 0.00 0.00 0 102.1288064 -322200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14595.300 +-2.095478064D+03 1.893114859D+02-2.349964734D+00 9.137127210D-02-4.690862160D-04 + 1.489036509D-06-1.987221370D-09 0.000000000D+00-4.106729610D+04 3.372999470D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14595.300 + 1.053536528D+05-1.719433074D+03 1.318177195D+01-1.904562910D-03-1.808348838D-06 + 3.052438640D-09-1.169673394D-12 0.000000000D+00-3.243653470D+04-4.428487100D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14595.300 +-2.470875586D+05-1.238459206D+01 9.988812940D+00 1.154060301D-05-3.876456400D-09 + 5.726380230D-13-3.153936136D-17 0.000000000D+00-4.241839450D+04-2.279132516D+01 +SSO+_M HF298=976.948+/-8 kJ Burcat G3B3 thermal electron + 2 T 1/16 S 2.00O 1.00E -1.00 0.00 0.00 0 80.1308514 976948.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11806.671 +-5.033503440D+02-1.593027677D+00 3.866658500D+00 8.475936580D-03-1.033609980D-05 + 6.232568700D-09-1.507646093D-12 0.000000000D+00 1.160566960D+05 8.610987550D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11806.671 +-1.035898531D+05-3.374585320D+02 7.250864900D+00-1.002164348D-04 2.214386865D-08 +-2.540230826D-12 1.177870292D-16 0.000000000D+00 1.169820329D+05-1.005523098D+01 +SOS-_M anion HF298=-246.8+/-1.6 kJ Nimlos Elison JPC 90,1986,2574 thermal electr + 2 T 1/16 S 2.00O 1.00E 1.00 0.00 0.00 0 80.1319486 -246800.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11870.508 + 9.096984510D+04-1.360500466D+03 1.068584287D+01-5.798080750D-03 5.384076200D-06 +-2.740693582D-09 5.899313720D-13 0.000000000D+00-2.459705862D+04-3.051662434D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11870.508 +-1.160411796D+05-6.673583390D+01 7.050900110D+00-2.069851966D-05 4.632313340D-09 +-5.364325300D-13 2.505222032D-17 0.000000000D+00-3.176873750D+04-8.070639590D+00 +S2O_M SOS Cy HF298=32.1+/-1. kcal Denis Molecular Physics 108,(2010),171 + 3 T 4/15 S 2.00O 1.00 0.00 0.00 0.00 0 80.1314000 134306.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11086.999 + 2.956632050D+03-2.063531709D+02 9.643808020D+00-7.543818430D-02 4.941841090D-04 +-1.376024903D-06 1.468636762D-09 0.000000000D+00 1.547977607D+04-1.438934611D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11086.999 + 8.491428770D+04-1.189086199D+03 8.454730040D+00 1.190283805D-03-4.964466820D-06 + 4.770270020D-09-1.557140192D-12 0.000000000D+00 2.067447926D+04-2.041519305D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11086.999 +-1.971608603D+05-8.262789360D+00 6.985742840D+00 1.275878500D-05-4.143013640D-09 + 6.029118270D-13-3.293024820D-17 0.000000000D+00 1.352086874D+04-9.330027790D+00 +S2O+_M SOS Cy cation HF298=1057.414+/-8 kJ Burcat G3B3 thermal electron + 2 T 1/16 S 2.00O 1.00E -1.00 0.00 0.00 0 80.1308514 1057414.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11987.858 + 1.065174032D+05-1.343545368D+03 9.881601340D+00-3.492779030D-03 2.398501075D-06 +-8.441982120D-10 1.106365718D-13 0.000000000D+00 1.323786572D+05-2.641464881D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11987.858 +-1.268153732D+05-1.155895541D+02 7.087513000D+00-3.539527690D-05 7.889291000D-09 +-9.107511760D-13 4.242975230D-17 0.000000000D+00 1.253364702D+05-8.518006060D+00 +S3-_M Sulfur3 anion HF298=-81.5+/-2.5 kJ thermal electr Nimlos JPC 90,1986,2574 + 2 T 3/16 S 3.00E 1.00 0.00 0.00 0.00 0 96.1985486 -81500.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12369.616 + 4.798221800D+04-9.585237340D+02 9.884891750D+00-4.957591090D-03 4.959551630D-06 +-2.688575468D-09 6.104252880D-13 0.000000000D+00-6.945549710D+03-2.357419377D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12369.616 +-8.659240910D+04-3.158289116D+01 7.024286050D+00-9.937117000D-06 2.234528454D-09 +-2.597269222D-13 1.216542324D-17 0.000000000D+00-1.199398340D+04-6.166673500D+00 +Sb(cr)_M SOLID REFERENCE ELEMENT Gurvich Thermel 1992 + 1 T 8/13 SB 1.00 0.00 0.00 0.00 0.00 0 121.7600000 0.000 + 298.150 903.910 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5822.000 +-3.294391780D+03-6.564138070D+01 3.706883430D+00-2.402603307D-03 3.743698320D-06 +-9.563664530D-10 2.816378427D-13 0.000000000D+00-6.667879990D+02-1.537933851D+01 +Sb(L) LIQUID REFERENCE ELEMENT Gurvich Thermel 1992 + 1 T 8/13 SB 1.00 0.00 0.00 0.00 0.00 0 121.7600000 0.000 + 903.910 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5822.000 +-4.166257140D+02 1.290781590D+00 4.027573340D+00 8.894370460D-07-2.744243866D-10 + 4.265231110D-14-2.611371247D-18 0.000000000D+00 8.345941580D+02-1.563009966D+01 +Sb_M GAS HF298=267.175 kJ REF=Gurvich Thermel 1992 + 2 T 8/13 SB 1.00 0.00 0.00 0.00 0.00 0 121.7600000 267175.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.000 +-1.565737810D+03 1.195196844D+01 2.475173990D+00-1.819650939D-05 1.299630407D-07 +-1.637650551D-10 6.735968100D-14 0.000000000D+00 3.132221360D+04 7.610953270D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.000 +-1.244581681D+06 2.872628736D+03 7.549992040D-01-3.507663420D-04 5.865583460D-07 +-1.261763458D-10 8.259458310D-15 0.000000000D+00 1.205502675D+04 2.183918619D+01 +SbBr3_M TriBromoAntimon HF298=-28.71+/-5. kcal MOPAC 2000 PM3 . + 3 T11/13 SB 1.00BR 3.00 0.00 0.00 0.00 0 361.4720000 -120122.640 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19761.881 +-7.321690270D+03 4.765381890D+02-7.930717640D+00 1.987558433D-01-1.103427018D-03 + 3.133568188D-06-3.631192640D-09 0.000000000D+00-1.839857733D+04 6.132970320D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19761.881 +-1.922239369D+03-3.458639890D+02 1.141132412D+01-3.154059346D-03 3.955963210D-06 +-2.604627164D-09 6.990252690D-13 0.000000000D+00-1.577543586D+04-2.005039858D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19761.881 +-2.725047359D+04-3.172805390D+01 1.002973592D+01-1.398478052D-05 3.482854860D-09 +-4.373685890D-13 2.175652907D-17 0.000000000D+00-1.735294063D+04-1.206240036D+01 +SbCL_M singlet Allendorf JPC A 110,(2006),5919 HF298=42.5+/-2.7 + 3 T03/09 SB 1.00CL 1.00 0.00 0.00 0.00 0 157.2127000 177820.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.077 +-1.436035476D+03 8.134303070D+01 1.992622255D+00 7.320312260D-03 5.218064480D-05 +-3.391781850D-07 6.038313610D-10 0.000000000D+00 1.993162951D+04 1.609201758D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.077 + 5.431271550D+04-7.418149980D+02 6.312075730D+00 2.779883171D-03-1.069986843D-05 + 1.052587075D-08-3.486267060D-12 0.000000000D+00 2.386531170D+04-8.736669550D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.077 +-2.660413603D+05 1.018360010D+03 3.708448220D+00 3.505276210D-04-7.563351600D-08 + 8.957729170D-12-4.268310990D-16 0.000000000D+00 1.359505328D+04 1.059996580D+01 +SbCL2_M Allendorf JPC A 110,(2006),5919 HF298=-23.6+/-1.02 kcal + 3 T02/09 SB 1.00CL 2.00 0.00 0.00 0.00 0 192.6654000 -98742.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11032.285 +-1.457124976D+03 8.183849900D+01 2.486096618D+00 7.797573970D-03 4.132349180D-05 +-2.743304711D-07 4.992551020D-10 0.000000000D+00-1.348744404D+04 1.716925335D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11032.285 +-1.028357352D+04 2.889485292D+02 7.249394600D-01 1.805375171D-02-2.425757420D-05 + 1.616548842D-08-4.302624750D-12 0.000000000D+00-1.439089093D+04 2.611279542D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11032.285 +-1.980487240D+05-2.609491136D+02 7.171814690D+00-6.105978040D-05 1.208860774D-08 +-1.253060730D-12 5.295963640D-17 0.000000000D+00-1.307830499D+04-8.771196730D+00 +SbCL3_M Allendorf JPC A 110,(2006),5919 + 3 T02/09 SB 1.00CL 3.00 0.00 0.00 0.00 0 228.1181000 -313381.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18206.900 +-2.258275566D+03 1.109749756D+02 7.776308710D-01 6.910809160D-02-1.790609240D-04 +-2.605554344D-08 5.758083210D-10 0.000000000D+00-4.026302240D+04 2.343114167D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18206.900 + 1.394356667D+04-7.068035070D+02 1.278549566D+01-6.071379990D-03 7.476783120D-06 +-4.855870260D-09 1.289708096D-12 0.000000000D+00-3.721629130D+04-3.259829110D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18206.900 +-4.442318010D+04-5.774318770D+01 1.005366448D+01-2.511352892D-05 6.234511310D-09 +-7.812113790D-13 3.880015300D-17 0.000000000D+00-4.051516550D+04-1.671453075D+01 +SbCL5_M Allendorf JPC A 110,(2006),5919 HF298=-103.5+/-2.18 kcal + 3 T03/09 SB 1.00CL 5.00 0.00 0.00 0.00 0 299.0235000 -433044.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27003.489 +-1.882363392D+03 1.786789357D+02-3.593306520D+00 1.800395398D-01-7.519304300D-04 + 1.509380998D-06-1.139131853D-09 0.000000000D+00-5.583655450D+04 4.051565310D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27003.489 + 2.442478250D+04-1.313515712D+03 2.114556519D+01-1.116785253D-02 1.371065514D-05 +-8.884244890D-09 2.355578959D-12 0.000000000D+00-5.042998310D+04-7.117010530D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27003.489 +-8.601284310D+04-1.054970233D+02 1.609787747D+01-4.575741180D-05 1.135194646D-08 +-1.421806075D-12 7.059341070D-17 0.000000000D+00-5.658164770D+04-4.179362140D+01 +SbF_M Hubert & Herzberg HF298=-74.128 Barin + 3 T03/09 SB 1.00F 1.00 0.00 0.00 0.00 0 140.7584032 -74128.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9301.295 + 1.642996503D+03-1.081560405D+02 6.251006000D+00-3.350939930D-02 1.932101760D-04 +-4.348980700D-07 3.553434790D-10 0.000000000D+00-9.681377830D+03-2.960081352D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9301.295 + 8.685881650D+04-1.122159615D+03 7.424089290D+00 7.891882540D-04-8.640396030D-06 + 9.423909310D-09-3.238631480D-12 0.000000000D+00-4.419885740D+03-1.704440088D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9301.295 +-1.025716791D+06 3.435340820D+03 6.672643120D-01 2.076678968D-03-4.833785240D-07 + 5.514196850D-11-2.472213659D-15 0.000000000D+00-3.192552530D+04 3.057918833D+01 +SbF3_M Barin 95 HF298=-812.533 kJ + 2 T03/09 SB 1.00F 3.00 0.00 0.00 0.00 0 178.7552096 -812533.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 +-2.554180644D+05 1.611038816D+03 1.024213467D+00 2.379584474D-02-3.441989530D-05 + 2.565064747D-08-7.587535490D-12 0.000000000D+00-1.088664572D+05 2.880078438D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 + 7.350199720D+05-2.443906872D+03 1.197423767D+01-5.343837210D-04 9.791845780D-08 +-1.046966832D-11 4.798223800D-16 0.000000000D+00-8.525861830D+04-3.667100630D+01 +SbOH_M singlet Allendorf JPC A 110,(2006),5919 HF298=16.3+/-4.73kcal + 3 T04/09 SB 1.00O 1.00H 1.00 0.00 0.00 0 138.7673400 68199.200 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.185 + 1.235940548D+03-8.242885570D+01 6.127167270D+00-2.631106764D-02 1.537752169D-04 +-3.493323860D-07 2.985623765D-10 0.000000000D+00 7.210885900D+03-1.154573011D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.185 + 3.276805040D+04-3.021528508D+02 3.537475790D+00 1.026622991D-02-1.708403095D-05 + 1.355660195D-08-4.058117900D-12 0.000000000D+00 8.648943030D+03 7.117035400D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10471.185 + 7.173346290D+05-2.208525056D+03 7.331021690D+00 1.809985951D-04-8.450581930D-08 + 1.317654340D-11-7.265833190D-16 0.000000000D+00 2.065920174D+04-1.556634418D+01 +SbOH_M tripet Allendorf JPC A 110,(2006),5919 HF298=5.1+/-1.53 kcal + 3 T04/09 SB 1.00O 1.00H 1.00 0.00 0.00 0 138.7673400 21338.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10573.082 + 1.511368313D+03-1.027297438D+02 6.717384240D+00-3.475296230D-02 2.133927578D-04 +-5.297743590D-07 4.983024320D-10 0.000000000D+00 1.626355935D+03-2.351915917D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10573.082 + 4.834659520D+04-5.835116810D+02 5.300661380D+00 5.901951590D-03-1.152704584D-05 + 9.954504790D-09-3.116117751D-12 0.000000000D+00 4.294099030D+03-1.535434213D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10573.082 + 7.373529720D+05-2.202070615D+03 7.339640890D+00 1.741489329D-04-8.246971510D-08 + 1.289872473D-11-7.121192460D-16 0.000000000D+00 1.503609794D+04-1.435372957D+01 +Sb(OH)2_M Allendorf JPC A 110,(2006),5919 HF298=-66.7+/-1.51 kcal + 3 T04/09 SB 1.00O 2.00H 2.00 0.00 0.00 0 155.7746800 -279072.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14797.984 + 6.223876320D+03-4.028288880D+02 1.368384000D+01-9.906027890D-02 6.432234480D-04 +-1.759634517D-06 1.870743887D-09 0.000000000D+00-3.400659890D+04-2.931251230D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14797.984 + 1.497253701D+05-2.051492477D+03 1.245486937D+01 7.180961580D-03-2.199778564D-05 + 2.161626091D-08-7.164699590D-12 0.000000000D+00-2.525137005D+04-4.119324720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14797.984 + 1.304790997D+06-3.634207080D+03 1.213864300D+01 5.611399370D-04-2.121095619D-07 + 3.126306948D-11-1.680847399D-15 0.000000000D+00-1.283540841D+04-3.888278640D+01 +SbH3_M Antimonyl Hydride HF298=34.6+/-1. kcal Allendorf JPC A 110,(2006),5919 + 3 T01/09 H 3.00SB 1.00 0.00 0.00 0.00 0 124.7838200 144766.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10492.919 +-3.785776130D+02 3.499577330D+01 2.727860851D+00 2.317931558D-02-2.203546429D-04 + 1.000852009D-06-1.522471351D-09 0.000000000D+00 1.604716143D+04 9.589783300D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10492.919 + 4.299726800D+04-4.220081350D+02 4.267924250D+00 4.498775290D-03 5.417143410D-06 +-8.539637960D-09 3.109763517D-12 0.000000000D+00 1.845505190D+04 9.893681220D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10492.919 + 4.736685410D+05-4.138700040D+03 1.298310361D+01-1.171845501D-03 2.567081124D-07 +-2.933603033D-11 1.358983199D-15 0.000000000D+00 3.889410290D+04-5.652314210D+01 +Sb(OH)3_M Allendorf JPC A 110,(2006),5919 HF298=-152.6+/-1.07 kcal + 3 T04/09 SB 1.00O 3.00H 3.00 0.00 0.00 0 172.7820200 -638478.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19140.283 + 5.996367280D+03-3.671020000D+02 1.171209745D+01-7.251690800D-02 6.534778380D-04 +-1.965133182D-06 2.158316896D-09 0.000000000D+00-7.784852090D+04-2.209643036D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19140.283 + 2.576131369D+05-3.977868640D+03 2.372043711D+01-1.702223398D-03-1.754546702D-05 + 2.226446007D-08-8.002829900D-12 0.000000000D+00-6.014433020D+04-1.058047185D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19140.283 + 1.849391513D+06-4.874013040D+03 1.738593345D+01 9.432062430D-04-3.364542710D-07 + 4.864797410D-11-2.590515137D-15 0.000000000D+00-4.913284920D+04-6.799249780D+01 +Sb2_M Antimony gas Huber & Herzberg Webbook 2009 HF298=236. kJ REF=CODATA + 3 T01/09 SB 2.00 0.00 0.00 0.00 0.00 0 243.5200000 236000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9894.157 +-2.555918578D+03 1.951882966D+02-2.116948823D+00 7.278918820D-02-4.054956080D-04 + 1.159792850D-06-1.354723826D-09 0.000000000D+00 2.658461260D+04 3.221269390D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9894.157 + 6.966130210D+01-1.126266375D+02 4.959118910D+00-9.943000520D-04 1.285836880D-06 +-8.464300640D-10 2.271318910D-13 0.000000000D+00 2.758188626D+04 2.389312868D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9894.157 +-8.199920840D+03-1.033636464D+01 4.509679860D+00 2.665915573D-05 1.133046915D-09 +-1.422631500D-13 7.075989640D-18 0.000000000D+00 2.706806757D+04 4.988161300D+00 +Sb4_M tetrahedron Burcat PM3; HF298=205. kJ CODATA 95 + 3 T05/09 SB 4.00 0.00 0.00 0.00 0.00 0 487.0400000 205000.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18880.044 + 2.346337522D+03-9.863171230D+00-1.894758702D+00 1.664109461D-01-1.050668482D-03 + 3.280163270D-06-4.102147720D-09 0.000000000D+00 2.260626963D+04 2.958410178D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18880.044 +-9.238636550D+03-3.091247294D+02 1.126835740D+01-2.845921439D-03 3.580080750D-06 +-2.362415275D-09 6.351078280D-13 0.000000000D+00 2.312554427D+04-2.192069388D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18880.044 +-3.138316356D+04-2.896171441D+01 1.002717212D+01-1.278684616D-05 3.185740200D-09 +-4.001605660D-13 1.990923505D-17 0.000000000D+00 2.172153233D+04-1.475105245D+01 +SiF2_M Vibrations from Jacox HF298 from Melius JPC 94 (1990) 5123 + 3 T 8/03 SI 1.00F 2.00 0.00 0.00 0.00 0 66.0823064 -627014.240 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11228.401 +-2.612868424D+03 1.699432257D+02-9.855340240D-02 4.392885770D-02-2.047783816D-04 + 5.511750460D-07-5.656069360D-10 0.000000000D+00-7.732183060D+04 2.425733482D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11228.401 + 3.027526741D+04-2.596159623D+02 3.279639420D+00 1.392582327D-02-2.141935170D-05 + 1.565148774D-08-4.460762910D-12 0.000000000D+00-7.526768830D+04 8.158933520D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11228.401 +-2.409073517D+05 1.290156232D+01 6.950763580D+00 3.335750310D-05-9.932589800D-09 + 1.386301516D-12-7.390044840D-17 0.000000000D+00-7.826233200D+04-9.774083140D+00 +SiF3_M Vibrations from Jacox HF298 from Melius JPC 94 (1990), 5123. + 3 T 8/03 SI 1.00F 3.00 0.00 0.00 0.00 0 85.0807096 -993365.280 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13398.025 +-6.853434760D+03 4.693277650D+02-7.990155790D+00 1.355760348D-01-6.353811430D-04 + 1.588222943D-06-1.548648305D-09 0.000000000D+00-1.226038521D+05 5.789460340D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13398.025 + 1.473940151D+04-7.041861360D+01 2.209760900D+00 2.604532175D-02-3.816278440D-05 + 2.705289324D-08-7.546451810D-12 0.000000000D+00-1.205522542D+05 1.493184105D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13398.025 +-3.897167530D+05-8.295019110D+01 1.000400947D+01 1.831099544D-05-7.771324540D-09 + 1.250173076D-12-7.192685720D-17 0.000000000D+00-1.231155913D+05-2.504355673D+01 +SiHF3_M Vibrations from Shimanouchi HF298 from Melius JPC 94 (1990), 5123. + 3 T 8/03 SI 1.00F 3.00H 1.00 0.00 0.00 0 86.0886496 -1207669.760 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13544.634 +-6.494284900D+03 4.334084980D+02-6.729120470D+00 1.167798744D-01-5.250563680D-04 + 1.310904467D-06-1.214630637D-09 0.000000000D+00-1.482923422D+05 5.248965900D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13544.634 + 4.568571630D+04-2.684393830D+02 9.380593170D-01 3.598012520D-02-5.081347560D-05 + 3.598533650D-08-1.016389772D-11 0.000000000D+00-1.450620363D+05 1.860260743D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13544.634 +-9.223805920D+04-2.174306276D+03 1.435362766D+01-4.651489700D-04 9.034408770D-08 +-9.275145060D-12 3.907325120D-16 0.000000000D+00-1.372297739D+05-5.559318830D+01 +SiF4_M Vibrations from Shimanouchi HF298 from Melius JPC 94 (1990), 5123. + 3 T 8/03 SI 1.00F 4.00 0.00 0.00 0.00 0 104.0791128 -1614982.160 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15324.718 +-8.927449120D+03 5.921542850D+02-1.044006878D+01 1.489156114D-01-5.297925280D-04 + 8.525365910D-07-2.498093599D-10 0.000000000D+00-1.980178046D+05 6.757360640D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15324.718 +-1.208770804D+04 2.292267512D+02 6.907436770D-01 3.821665930D-02-5.369763900D-05 + 3.694244180D-08-1.007202400D-11 0.000000000D+00-1.970815760D+05 2.144180397D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15324.718 +-5.129981080D+05-3.256768930D+02 1.317944442D+01-5.005634870D-05 7.020865220D-09 +-4.173960100D-13 4.302095550D-18 0.000000000D+00-1.977849349D+05-4.442177830D+01 +SiH4+_M cation HF298=1144.596+/-8. kJ Burcat G3B3 thermal electron + 2 T 6/16 SI 1.00H 4.00E -1.00 0.00 0.00 0 32.1167114 1144596.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11525.086 + 8.666258290D+04-1.361693864D+03 9.510396750D+00-1.999928226D-03 1.239378140D-05 +-1.140286872D-08 3.384738530D-12 0.000000000D+00 1.428763261D+05-3.223393740D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11525.086 + 1.095878757D+06-6.557751650D+03 1.740116266D+01-1.634673942D-03 3.425492950D-07 +-3.777662400D-11 1.699978060D-15 0.000000000D+00 1.735576569D+05-8.871510960D+01 +Si2H6_M Disilane H3Si-SiH3 HF298=80.30+/-1.5 kJ REF=Rappaport Appeloig 1998 + 3 T09/10 SI 2.00H 6.00 0.00 0.00 0.00 0 62.2186400 80300.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15637.641 + 8.468428650D+02-8.721729530D+01 6.627307520D+00-2.754801412D-02 3.027023502D-04 +-9.684083310D-07 1.336618364D-09 0.000000000D+00 8.034050590D+03-4.276562480D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15637.641 + 1.891776645D+05-2.413730784D+03 1.306306175D+01 7.360308000D-03 4.172985920D-07 +-1.265520580D-09-1.704923863D-13 0.000000000D+00 1.982178506D+04-5.063395840D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15637.641 + 1.997965347D+06-1.183585433D+04 2.938373468D+01-2.908139426D-03 6.059382960D-07 +-6.652618020D-11 2.983861918D-15 0.000000000D+00 7.513252350D+04-1.621598090D+02 +SnCL4_M Stanumtetrachloride Allendorf & Melius JPC 109,(2005),4939. + 3 A 6/05 SN 1.00CL 4.00 0.00 0.00 0.00 0 260.5208000 -478649.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22339.906 + 4.052889830D+03-3.901594540D+02 1.476661908D+01-8.848303030D-02 8.948798460D-04 +-3.538422030D-06 5.070000510D-09 0.000000000D+00-5.907895180D+04-3.362654360D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22339.906 + 4.372851470D+04-1.322590485D+03 1.801333204D+01-1.061416211D-02 1.278773128D-05 +-8.167383540D-09 2.141354311D-12 0.000000000D+00-5.488249130D+04-6.031366920D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22339.906 +-7.848945480D+04-9.507538700D+01 1.308730527D+01-4.056363360D-05 1.002309004D-08 +-1.251906142D-12 6.203440850D-17 0.000000000D+00-6.119889410D+04-3.149094085D+01 +SnH3_M ThreeHydrostanum Radical Allendorf & Melius JPC 109,(2005),4939. + 3 A 6/03 SN 1.00H 3.00 0.00 0.00 0.00 0 121.7338200 258152.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10926.377 + 1.995514639D+03-1.264989794D+02 7.016426500D+00-3.239068320D-02 1.343577214D-04 + 2.101594000D-08-5.741711250D-10 0.000000000D+00 3.015317094D+04-6.911369200D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10926.377 + 6.792644600D+04-1.058993544D+03 8.963136900D+00-7.625674110D-03 2.233954118D-05 +-2.074390583D-08 6.637184050D-12 0.000000000D+00 3.481708280D+04-2.389759685D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10926.377 + 4.231388230D+05-3.706116540D+03 1.274632622D+01-1.102792147D-03 2.458020973D-07 +-2.847702570D-11 1.333668111D-15 0.000000000D+00 4.992623530D+04-5.322265240D+01 +SnH4_M Stanumtetrahidride Allendorf & Melius JPC 109,(2005),4939. + 3 A 6/05 SN 1.00H 4.00 0.00 0.00 0.00 0 122.7417600 162757.600 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11423.210 + 2.462714883D+03-1.486892416D+02 7.269170010D+00-2.952330300D-02 5.436032380D-05 + 5.558972660D-07-1.536187669D-09 0.000000000D+00 1.870256692D+04-9.917038380D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11423.210 + 1.303548583D+05-1.849510009D+03 1.161873017D+01-8.056259590D-03 2.507659513D-05 +-2.343676464D-08 7.470334540D-12 0.000000000D+00 2.726529239D+04-4.264814710D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11423.210 + 5.250456390D+05-5.129447320D+03 1.675956489D+01-1.496587070D-03 3.312996710D-07 +-3.817552330D-11 1.780217039D-15 0.000000000D+00 4.578881190D+04-8.136178310D+01 +T_M Tritium (g) HF298=53.387 kcal REF= Gurvich's Thermel 1992 + 2 T 9/10 T 1.00 0.00 0.00 0.00 0.00 0 3.0160498 223371.208 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 8.238064870D+02-6.921853170D+00 2.519485162D+00-1.685411396D-05-1.394275502D-08 + 3.069310154D-11-1.330169868D-14 0.000000000D+00 2.615706255D+04 1.073010555D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 3.636003370D+03-1.027963439D+01 2.511075061D+00-5.813873370D-06 1.559855920D-09 +-2.064336634D-13 1.067092572D-17 0.000000000D+00 2.618585433D+04 1.117333999D+00 +T2_M DiTritium (g) HF298=0.0 Gurvich's Thermel 1992 REFERENCE ELEMENT + 2 T 9/10 T 2.00 0.00 0.00 0.00 0.00 0 6.032098 0.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8610.672 + 7.098645600D+04-9.508961170D+02 8.681395670D+00-1.437011415D-02 2.072964832D-05 +-1.377202449D-08 3.549179850D-12 0.000000000D+00 3.548656350D+03-3.033451359D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8610.672 + 5.383074920D+05-1.919688708D+03 5.388331010D+00-3.724554640D-05-4.928813410D-08 + 1.944418965D-11-1.684745994D-15 0.000000000D+00 1.102340777D+04-1.597480131D+01 +Tc_M (cr) Technetium REFERENCE ELEMENT HF298=0.0 Gurvich Thermel 1992 + 2 T02/13 TC 1.00 0.00 0.00 0.00 0.00 0 97.9072000 0.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5200.000 +-8.508934450D+03-7.399990370D+01 3.252301900D+00-3.653020550D-06 8.609345090D-07 +-5.349824710D-10 1.344624472D-13 0.000000000D+00-5.830413860D+02-1.489011263D+01 + 1000.000 2430.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5200.000 + 3.294264550D+04-2.162096048D+02 3.321011190D+00 3.484230240D-04 1.832017427D-07 +-4.788235460D-11 5.067867180D-15 0.000000000D+00 3.260275070D+02-1.562945124D+01 +Tc (l) Technetium REFERENCE ELEMENT HF298=0.0 Gurvich Thermel 1992 + 1 T02/13 TC 1.00 0.00 0.00 0.00 0.00 0 97.9072000 0.000 + 2430.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5200.000 +-1.096167643D+05 1.813348869D+02 5.529533370D+00 4.398509010D-05-8.680801630D-09 + 8.970882280D-13-3.789640120D-17 0.000000000D+00-2.751580408D+03-2.994395932D+01 +Tc_M Technetium (gas) HF298=635. kJ Gurvich Thermel 1992 + 2 T02/13 TC 1.00 0.00 0.00 0.00 0.00 0 97.9072000 635000.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6198.000 + 1.804714345D+05-2.321326184D+03 1.437101356D+01-3.015059395D-02 3.821377760D-05 +-2.090599404D-08 4.066233170D-12 0.000000000D+00 8.696095530D+04-5.940825580D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6198.000 + 1.297049537D+07-4.283838430D+04 5.457131150D+01-2.771038398D-02 7.321348460D-06 +-9.032961870D-10 4.249098280D-14 0.000000000D+00 3.443140490D+05-3.638797480D+02 +Tc+(g)_M Technatium cation HF298=169.597 kcal Gurvich thermel 1992 + 2 T 1/15 TC 1.00E -1.00 0.00 0.00 0.00 0 97.9066514 709593.848 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 3.832534360D+04-3.931337970D+02 3.918319550D+00-1.768934565D-03-9.410369220D-07 + 3.458328860D-09-1.455103764D-12 0.000000000D+00 8.662504220D+04-9.572811520D-01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 8.713948820D+06-2.457683423D+04 2.637801098D+01-9.288658910D-03 1.791757909D-06 +-1.676118643D-10 6.151969640D-15 0.000000000D+00 2.433592231D+05-1.689525620D+02 +Te(s)_M Telurium Reference Element HF298=0.0 kcal Thermel Gurvich 1992 + 1 T 1/15 TE 1.00 0.00 0.00 0.00 0.00 1 127.6000000 0.000 + 298.150 722.950 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6100.272 +-1.246924544D+05 1.496719896D+03-4.324259400D+00 1.881884145D-02-2.540404780D-05 + 1.854007262D-08-5.471006570D-12 0.000000000D+00-8.302700060D+03 3.026433970D+01 +Te(liq) Telurium Reference Element HF298=0.0 kcal Thermel Gurvich 1992 + 1 T 1/15 TE 1.00 0.00 0.00 0.00 0.00 2 127.6000000 0.000 + 722.950 1902.950 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6100.272 + 2.253087840D+08-1.047420959D+06 2.003483493D+03-2.006672555D+00 1.116794164D-03 +-3.269265820D-07 3.934444560D-11 0.000000000D+00 6.166719070D+06-1.321387131D+04 +Te(g)_M Telurium HF298=50.062 kcal Thermel Gurvich 1992 + 1 T 1/15 TE 1.00 0.00 0.00 0.00 0.00 1 127.6000000 209459.408 + 298.150 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6100.272 +-6.821110290D+04 4.745817860D+02 1.442462909D+00 8.199331830D-04-1.285658342D-07 + 2.239580208D-12 5.536776550D-16 0.000000000D+00 2.179389342D+04 1.472571424D+01 +Te+_M Telurium cation HF298=259.406 kcal Thermel Gurvich 1992 + 2 T 1/15 TE 1.00E -1.00 0.00 0.00 0.00 0 127.5994514 1085354.704 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-1.634308118D+04 1.801999052D+02 1.702206609D+00 1.821175102D-03-2.265876435D-06 + 1.459319254D-09-3.807106100D-13 0.000000000D+00 1.288847573D+05 1.211110900D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-6.825513160D+06 2.014440509D+04-2.046682792D+01 1.296487481D-02-3.891932400D-06 + 6.134198980D-10-3.845552000D-14 0.000000000D+00 1.449970669D+03 1.716747254D+02 +Te-_M Telurium anion HF298=3.409 kcal Thermel Gurvich 1992 + 2 T 1/15 TE 1.00E 1.00 0.00 0.00 0.00 0 127.6005486 14263.256 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 +-2.145751158D+04 2.354773507D+02 1.464369049D+00 2.340672278D-03-2.858504701D-06 + 1.757533637D-09-3.984997350D-13 0.000000000D+00-2.168257521D+02 1.349169861D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 + 1.551492541D+05 6.016499590D+01 1.670945955D+00 8.549722360D-04-2.517324687D-07 + 3.156159718D-11-1.471204932D-15 0.000000000D+00 1.190232200D+03 1.263608773D+01 +W-_M Tungsten anion HF298=770.6+/-2.1 LINDAHL et al Eur Phys J D 60,(2010),219 + 2 T 1/15 W 1.00E 1.00 0.00 0.00 0.00 0 183.8405486 770600.000 + 298.150 1000.000 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6197.428 + 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 9.193597360D+04 8.461169670D+00 + 1000.000 6000.000 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6197.428 + 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 0.000000000D+00 9.193597360D+04 8.461169670D+00 +WBr_M JANAF 1967 HF298=586.2+/-84. kJ + 3 j 6/67 W 1.00BR 1.00 0.00 0.00 0.00 0 263.7440000 586200.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9716.051 +-2.931078361D+03 1.945343918D+02-1.289206608D+00 5.184441590D-02-2.293898639D-04 + 5.078938950D-07-4.448555980D-10 0.000000000D+00 6.869853320D+04 3.189588830D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9716.051 + 2.966548863D+03-1.688499877D+02 5.126617450D+00-1.257776397D-03 1.408844634D-06 +-8.585911110D-10 2.488849392D-13 0.000000000D+00 6.999177720D+04 3.342710510D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9716.051 + 2.728328029D+06-7.983281180D+03 1.325320792D+01-4.618526800D-03 1.264242143D-06 +-1.479961753D-10 6.122169710D-15 0.000000000D+00 1.201702064D+05-5.598866080D+01 +WCL_M JANAF 1967 HF298=553.54+/-41.8kJ + 3 j 6/67 W 1.00CL 1.00 0.00 0.00 0.00 0 219.2927000 553540.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9363.535 + 5.754909890D+02-5.745490290D+01 5.653113220D+00-3.831744760D-02 3.275450030D-04 +-1.173272202D-06 1.568577377D-09 0.000000000D+00 6.561361550D+04 3.251957650D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9363.535 + 2.018792275D+04-4.040867640D+02 5.885019520D+00-2.648797635D-03 2.886978078D-06 +-1.705264799D-09 4.509504610D-13 0.000000000D+00 6.728597700D+04-2.602256849D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9363.535 + 2.715250171D+06-7.992099670D+03 1.326049393D+01-4.621683640D-03 1.264985278D-06 +-1.480858092D-10 6.126497320D-15 0.000000000D+00 1.162484784D+05-5.741468220D+01 +WF2_M Tungsten DiFluoride HF298=-20.6+/-3.3 kcal Hildebrand JCP 62,1975,3074 + 3 T11/13 W 1.00F 2.00 0.00 0.00 0.00 0 221.8368064 -86190.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12554.100 + 5.178680330D+03-2.930919129D+02 8.341381700D+00-1.212373824D-02-2.413978513D-05 + 4.352574420D-07-9.185139630D-10 0.000000000D+00-1.084787665D+04-1.411853055D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12554.100 + 5.935886370D+04-8.354827030D+02 7.976156620D+00 2.840023833D-03-6.656198620D-06 + 5.735101050D-09-1.790649969D-12 0.000000000D+00-7.862931670D+03-1.678187438D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12554.100 +-1.722553681D+05 2.153818574D+01 7.461719140D+00 2.298692566D-05-6.520138710D-09 + 8.868939440D-13-4.654083100D-17 0.000000000D+00-1.323280718D+04-1.153110084D+01 +WF3_M Tungsten TriFluoride HF298=-121.2+/-2.8 kcal Hildebrand JCP 62,1975,3074 + 3 T11/13 W 1.00F 3.00 0.00 0.00 0.00 0 240.8352096 -507100.800 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.311 +-4.281889610D+03 3.678530200D+02-7.573459090D+00 1.590719685D-01-9.097656290D-04 + 2.922138772D-06-3.843940910D-09 0.000000000D+00-6.385350540D+04 5.598323780D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.311 + 1.041783814D+05-1.722296772D+03 1.330744143D+01-2.307425363D-03-1.226381618D-06 + 2.643132780D-09-1.056122906D-12 0.000000000D+00-5.468643700D+04-4.339213400D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.311 +-2.428790503D+05-1.158371226D+01 9.989044560D+00 1.116200109D-05-3.739220390D-09 + 5.517312130D-13-3.036882079D-17 0.000000000D+00-6.464969920D+04-2.124534750D+01 +WF4_M Tungsten TetraFluoride HF298=-222.0+/-2.5 kcal Hildebrand JCP 62,1975,3074 + 3 T11/13 W 1.00F 4.00 0.00 0.00 0.00 0 259.8336128 -928848.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18965.151 + 1.018826313D+04-5.116103740D+02 9.820808860D+00 4.439808170D-02-5.045464450D-04 + 2.337650195D-06-3.688705950D-09 0.000000000D+00-1.121097352D+05-2.273311935D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18965.151 + 1.104525387D+05-1.576844575D+03 1.305688933D+01 8.267468270D-03-1.695679388D-05 + 1.401940577D-08-4.289323610D-12 0.000000000D+00-1.064956582D+05-4.175485650D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18965.151 +-3.721721040D+05 5.313345960D+01 1.291005306D+01 5.335779680D-05-1.505283987D-08 + 2.041381999D-12-1.069214194D-16 0.000000000D+00-1.169846299D+05-3.600849120D+01 +WF5_M Tungsten PentaFluoride HF298=-309.1+/-2.0 kcal Hildebrand JCP 65,1975,3074 + 3 T11/13 W 1.00F 5.00 0.00 0.00 0.00 0 278.8320160 -1293274.400 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20685.484 +-5.875338040D+03 5.406499410D+02-1.467903703D+01 2.833984778D-01-1.600619992D-03 + 5.014146570D-06-6.439590340D-09 0.000000000D+00-1.596203990D+05 8.198553090D+01 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20685.484 + 1.587458477D+05-2.754313046D+03 2.058462903D+01-1.382400985D-03-5.299803630D-06 + 6.569257390D-09-2.336619610D-12 0.000000000D+00-1.453597896D+05-8.344120350D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20685.484 +-4.301574180D+05-2.865525973D+01 1.598561546D+01 1.812021423D-05-6.324657570D-09 + 9.493773600D-13-5.274449430D-17 0.000000000D+00-1.614678462D+05-5.168310350D+01 +WF6_M JANF 1967 HF298=-1721.716+/-1.7 kJ + 3 j 3/67 W 1.00F 6.00 0.00 0.00 0.00 0 297.8304192 -1721716.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22710.881 +-1.257437844D+04 1.073097411D+03-3.006942810D+01 4.766093550D-01-2.728776904D-03 + 8.437598860D-06-1.062270224D-08 0.000000000D+00-2.130430039D+05 1.413485635D+02 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22710.881 + 1.931872982D+05-3.323053240D+03 2.337730842D+01 2.375046281D-03-1.257032270D-05 + 1.245332910D-08-4.116259190D-12 0.000000000D+00-1.944794042D+05-1.024955906D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22710.881 +-5.814655330D+05-8.218256850D+00 1.895042395D+01 3.908857160D-05-1.225195737D-08 + 1.754120725D-12-9.492523160D-17 0.000000000D+00-2.144536252D+05-6.980984120D+01 +XeF4_M HF298=-182.0+/-4.2 kJ Dixon et al JACS 127(24),(2005),8627 + 3 T 1/16 XE 1.00F 4.00 0.00 0.00 0.00 0 207.2836128 -182004.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19057.625 + 6.233377900D+03-2.918191193D+02 6.872614410D+00 2.329959902D-02-5.304416900D-05 + 2.958365238D-07-7.165082030D-10 0.000000000D+00-2.308083827D+04-7.004368790D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19057.625 + 1.247807230D+05-2.391669684D+03 2.020010193D+01-1.239162449D-02 1.240308873D-05 +-6.714454870D-09 1.519232933D-12 0.000000000D+00-1.341355925D+04-8.028614720D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19057.625 +-2.099672140D+05-8.474242660D+01 1.306596150D+01-2.731140137D-05 6.209387930D-09 +-7.290227280D-13 3.445959220D-17 0.000000000D+00-2.597431089D+04-3.688968010D+01 +XeH+_M cation Hf298=1042.79+/-0.94 kJ REF=Ruscic ATcT D Thermal electron + 2 T 1/16 XE 1.00H 1.00E -1.00 0.00 0.00 0 132.2973914 1042790.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8677.081 +-2.345201858D+04 1.456419928D+02 3.701465940D+00-3.295042990D-03 8.038896980D-06 +-6.399624080D-09 1.796894903D-12 0.000000000D+00 1.234932643D+05 4.832443060D+00 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8677.081 + 4.184820840D+05-1.795905661D+03 5.706298320D+00-4.480876070D-04 9.387743230D-08 +-1.034940675D-11 4.655624410D-16 0.000000000D+00 1.353289315D+05-1.129212550D+01 +ZnO(cr)_M IVTANTHERMO MSU HF298=-350.46 kJ REF=CODATA 84 + 1 T 6/14 ZN 1.00O 1.00 0.00 0.00 0.00 1 81.3894000 -350460.000 + 298.150 2248.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6970.000 +-6.800850490D+04-4.929954250D+00 5.467477100D+00 8.531084130D-04 2.028765743D-08 +-7.914355850D-12 1.188215582D-15 0.000000000D+00-4.401863240D+04-2.655707580D+01 +ZnO(L) IVTANTHERMO MSU HF298=-350.46 kJ REF=CODATA 84 + 1 T 6/14 ZN 1.00O 1.00 0.00 0.00 0.00 2 81.3894000 -350460.000 + 2248.000 4000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6970.000 + 1.985382066D+06-3.994344260D+03 1.138253053D+01-1.464646130D-03 3.602117470D-07 +-4.688137670D-11 2.522562002D-15 0.000000000D+00-1.623966866D+04-6.725617470D+01 +ZNO_M g IVTANTHERMO MSU HF298=110.424 kJ + 3 T 6/14 ZN 1.00O 1.00 0.00 0.00 0.00 0 81.3894000 110424.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8877.000 +-2.369001283D+04 3.979603870D+01 3.426733720D+00 2.292162352D-03-1.904711476D-06 + 6.743120360D-10-7.018528000D-14 0.000000000D+00 1.186664882D+04 6.770751650D+00 + 1000.000 1500.000 6 -2.0 -1.0 0.0 1.0 2.0 3.0 0.0 0.0 8877.000 + 2.242963079D+06-9.260787130D+03 1.868681076D+01-1.032529656D-02 3.494106020D-06 +-4.033787750D-10 0.000000000D+00 0.000000000D+00 6.788388660D+04-9.654964860D+01 + 1500.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8877.000 + 1.915697919D+06-1.488543904D+02 3.239054140D+00-5.498877640D-05 3.545994920D-07 +-4.260760670D-11 5.984315030D-17 0.000000000D+00 1.572369546D+04 1.014748032D+01 +ZnS(S)_M Wurzite Hf298=-194.8 kJ IVTHANTHERMO MSU 2014 + 1 T 6/14 ZN 1.00S 1.00 0.00 0.00 0.00 1 97.4560000 -194800.000 + 298.150 2000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8851.000 +-5.587929450D+04 3.546923660D-03 5.986174010D+00 5.386804990D-04-1.539212555D-09 + 6.942104170D-13-1.101512366D-16 0.000000000D+00-2.542506961D+04-2.750485854D+01 +ZnS(cr)_M Zinc Sulphide IVTANTHERMO MSU HF298=-200.5 kJ + 1 T 6/14 ZN 1.00S 1.00 0.00 0.00 0.00 1 97.4560000 -200500.000 + 298.150 2100.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8818.000 +-4.935958030D+04-1.501112820D+00 5.859059930D+00 6.855658570D-04 5.882317180D-09 +-1.996050398D-12 2.438927807D-16 0.000000000D+00-2.604886788D+04-2.681473847D+01 +ZnS(L) IVTANTHERMO MSU HF298=-200.5 kJ + 1 T 6/14 ZN 1.00S 1.00 0.00 0.00 0.00 2 97.4560000 -200500.000 + 2100.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8818.000 +-1.821809777D+07 4.424805990D+04-3.654953890D+01 2.389323562D-02-7.171832850D-06 + 1.143857611D-09-7.573763430D-14 0.000000000D+00-3.138943439D+05 2.825367936D+02 +ZnS(g)_M Hf298=183.935 kJ IVTHANTHERMO MSU 2014 + 3 T 6/14 ZN 1.00S 1.00 0.00 0.00 0.00 0 97.4560000 183935.000 + 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9459.000 +-2.076560404D+04 2.221595130D+01 4.237402230D+00 7.051618100D-04-6.458885080D-07 + 3.098275747D-10-4.797041980D-14 0.000000000D+00 2.063633690D+04 4.158964320D+00 + 1000.000 1500.000 6 -2.0 -1.0 0.0 1.0 2.0 3.0 0.0 0.0 9459.000 + 2.790433432D+04-1.166317726D+02 4.392589530D+00 5.517217380D-04-4.451866340D-07 + 1.495858306D-10 0.000000000D+00 0.000000000D+00 2.152923140D+04 3.066966109D+00 + 1500.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9459.000 + 5.345751180D+06 4.191033460D+01-2.933613822D+00 4.473377790D-03-6.930328210D-07 + 2.966623865D-11-3.528571320D-17 0.000000000D+00 3.092683344D+04 5.246632700D+01 +Zr(a)_M REFERENCE ELEMENT Zirconium Alpha Crystal. JANAF Jun.1979. + 1 J 6/79 ZR 1.00 0.00 0.00 0.00 0.00 1 91.22400 0.000 + 200.000 1135.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5497.000 + -1.15369959d+04 2.62620863d+01 2.93205442d+00 5.74336614d-04 -7.65172100d-07 + 1.59720357d-09 -6.09713165d-13 0.00000000d+00 -1.08415351d+03 -1.21577680d+01 +Zr(b) Zirconium Beta Crystal. JANAF Jun.1979. + 1 J 6/79 ZR 1.00 0.00 0.00 0.00 0.00 2 91.22400 0.000 + 1135.000 2125.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 5497.000 + -1.06298870d+06 4.26326338d+03 -3.15805844d+00 5.00530900d-03 -2.35697540d-06 + 7.69131718d-10 -8.13924831d-14 0.00000000d+00 -2.63535516d+04 3.06135955d+01 +Zr(l) Zirconium Liquid. JANAF Jun.1979. + 1 J 6/79 ZR 1.00 0.00 0.00 0.00 0.00 3 91.22400 0.000 + 2125.000 6000.000 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5497.000 + 5.03216666d+00 0.00000000d+00 0.00000000d+00 0.00000000d+00 0.00000000d+00 + 0.00000000d+00 0.00000000d+00 0.00000000d+00 -1.10079587d+03 -2.54806600d+01 +ZrCL2_M GAS HF298=-185.75+/-20.9 kJ REF=JANAF 69 + 3 T04/09 ZR 1.00CL 2.00 0.00 0.00 0.00 0 162.1294000 -185750.000 + 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14243.644 +-2.260838913D+02-6.899625660D+01 7.013945570D+00-3.313459680D-02 3.779254280D-04 +-1.522170265D-06 2.183382163D-09 0.000000000D+00-2.391575593D+04-2.751414237D+00 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14243.644 + 2.759141794D+04-6.825869700D+02 1.002785827D+01-5.303249130D-03 6.431898010D-06 +-4.217594730D-09 1.165680915D-12 0.000000000D+00-2.116194938D+04-2.275170118D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14243.644 +-3.156246283D+06 1.007617846D+04-4.768224980D+00 6.791501830D-03-1.694430749D-06 + 2.112135019D-10-1.039396681D-14 0.000000000D+00-8.807920880D+04 7.940903030D+01 +ZrCL4_M GAS Webbook JANAF 75 + 2 T04/09 ZR 1.00CL 4.00 0.00 0.00 0.00 0 233.0348000 -869980.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22561.000 + 2.943925485D+03-5.455873290D+02 1.252511699D+01 7.570907440D-03-1.760156405D-05 + 1.653499889D-08-5.618515650D-12 0.000000000D+00-1.054609183D+05-3.056123373D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22561.000 + 1.059682416D+05-4.725890470D+02 1.330117196D+01-7.242722990D-05 6.680478660D-09 +-5.792115130D-13 7.503307350D-17 0.000000000D+00-1.056757744D+05-3.285109700D+01 +ZrF_M GAS Webbook JANAF 75 + 2 T03/09 ZR 1.00F 1.00 0.00 0.00 0.00 0 110.2224032 82840.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9084.000 + 6.374402860D+04-9.159634000D+02 7.816267290D+00-6.829325470D-03 7.733009060D-06 +-3.691452540D-09 6.164083090D-13 0.000000000D+00 1.330769925D+04-1.621349631D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9084.000 + 1.690684877D+06-5.234429300D+03 9.602793610D+00-1.541715549D-03 3.018848553D-07 +-2.753531823D-11 1.004104851D-15 0.000000000D+00 4.201935740D+04-3.469888090D+01 +ZrF2_M Webbook JANAF 69 + 2 T03/09 ZR 1.00F 2.00 0.00 0.00 0.00 0 129.2208064 -558150.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11829.000 + 7.250555250D+04-1.172062166D+03 9.880040360D+00-3.737351100D-03 2.454708111D-06 +-6.474247590D-10 1.641395309D-14 0.000000000D+00-6.300854600D+04-2.471630423D+01 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11829.000 +-2.244435373D+06 6.992003150D+03-1.599863420D+00 4.670574440D-03-1.066342411D-06 + 1.201908831D-10-5.297290760D-15 0.000000000D+00-1.134587894D+05 5.469181220D+01 +ZrF4_M Webbook JANAF 75 + 2 T03/09 ZR 1.00F 4.00 0.00 0.00 0.00 0 167.2176128 -1673600.000 + 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18942.000 +-5.297698560D+05 8.580753340D+03-4.970514540D+01 2.007258116D-01-3.215850000D-04 + 2.516952177D-07-7.654782490D-11 0.000000000D+00-2.436753149D+05 2.997774098D+02 + 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18942.000 +-1.715198860D+06 3.701355790D+03 9.124121410D+00 1.955281787D-03-4.847761700D-07 + 5.553878790D-11-2.280280486D-15 0.000000000D+00-2.300316587D+05-9.108955910D+00 END REACTANTS \ No newline at end of file